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From: Eric B. <er...@pi...> - 2015-06-17 02:59:22
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Hi everyone, Looking at the PyPI page shows the version as 1.3: https://pypi.python.org/pypi/cclib/1.3 Are bugfix releases not uploaded there? Just curious. Eric |
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From: Karol L. <kar...@gm...> - 2015-05-25 15:26:30
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Hi guys, Just FYI, I updated the cclib.github.io repo, including fixing the coverage code which I would like to move over to cclib soon to have it closer to the code base. I also updated the RTD theme we're using. I've been pushing directly to the cclib repo here. Let me know in case you'd like to work with pull requests for the pages, too. Cheers, Karol |
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From: Karol L. <kar...@gm...> - 2015-03-24 13:19:08
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Hello Noel, Good point. I proposed a fix in https://github.com/cclib/cclib/pull/192 - Karol On Tue, Mar 24, 2015 at 7:46 AM, Noel O'Boyle <bao...@gm...> wrote: > Hi there, > > It seems that any usage of ccopen prints out the following warning: > "Could not import openbabel, fallback mechanism might not work." > > Could this warning be moved instead to the point where it is actually a > problem? > > Regards, > - Noel > > > ------------------------------------------------------------------------------ > Dive into the World of Parallel Programming The Go Parallel Website, > sponsored > by Intel and developed in partnership with Slashdot Media, is your hub for > all > things parallel software development, from weekly thought leadership blogs > to > news, videos, case studies, tutorials and more. Take a look and join the > conversation now. http://goparallel.sourceforge.net/ > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel > |
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From: Noel O'B. <bao...@gm...> - 2015-03-24 11:46:31
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Hi there, It seems that any usage of ccopen prints out the following warning: "Could not import openbabel, fallback mechanism might not work." Could this warning be moved instead to the point where it is actually a problem? Regards, - Noel |
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From: Karol L. <kar...@gm...> - 2014-11-29 21:48:02
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Hi all, Turns our that SF has an option to designate a project as moved to another location, which I did for cclib and a banner should be visible to that effect on the SF website: https://sourceforge.net/projects/cclib/ Best, Karol |
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From: Karol L. <kar...@gm...> - 2014-11-29 19:48:05
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Hi guys, I'm just updating things in Sourceforge after the 1.3 release and will be going through the files on github, too. One thing I will do is update the source distributions I uploaded there to ones that do not contain the tests/data. We discussed this some time ago and I think came to the conclusion that there is no need to have the tests and unit test logfiles in the minimal downloads. For this I pushed a commit to master: https://github.com/cclib/cclib/commit/50de27037f5fec077534903c664dbee5e874e544 Anyway, github automatically provides archives for the entire repo with every release, so providing a minimal download will be less redundant. Cheers, Karol |
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From: Felix P. <pl...@un...> - 2014-11-14 10:20:52
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Hi, I'd have another small question regarding cclib: In the 2007 paper it says that cclib can export electron densities using PyQuante. This sounds exciting and I have been looking for a way to do that for a long time. Is there any example code you have that does that? Thank you very much, Felix Am 12.11.2014 18:07, schrieb Karol M. Langner: > Hi Felix, > > That looks great, I look forward to seeing your project expand. > > If you need any help or want something fixed/added in cclib, > please let us know here or on github. > > Karol > > On Nov 12 2014, Felix Plasser wrote: >> Hi, I just briefly wanted to let you know that I was succesful in >> interfacing cclib to my wavefunction analysis package TheoDORE: >> http://theodore-qc.sourceforge.net/ >> >> Thanks Karol for pointing this out to me. >> >> So far I was able to use the ORCA and Gaussian packages. Some more >> information here: >> https://sourceforge.net/p/theodore-qc/wiki/Program%20specific%20information/ >> >> In case you are interested, this is the interface: >> https://sourceforge.net/p/theodore-qc/code/ci/master/tree/lib/cclib_interface.py >> Just 122 lines to get everything I wanted. Thanks :) >> >> Cheers, >> Felix >> >> ------------------------------------------------------------------------------ >> Comprehensive Server Monitoring with Site24x7. >> Monitor 10 servers for $9/Month. >> Get alerted through email, SMS, voice calls or mobile push notifications. >> Take corrective actions from your mobile device. >> http://pubads.g.doubleclick.net/gampad/clk?id=154624111&iu=/4140/ostg.clktrk >> _______________________________________________ >> cclib-devel mailing list >> ccl...@li... >> https://lists.sourceforge.net/lists/listinfo/cclib-devel |
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From: Karol M. L. <kar...@gm...> - 2014-11-12 17:31:11
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Just to update this issue, we have continued to support cclib for python2, and run tests against both 2.7 and 3.2. So python3-cclib should use the same code as python-cclib. Karol On Jan 02 2014, Karol M. Langner wrote: > Hi Daniel, > > We also recently moved cclib to git and github: https://github.com/cclib/cclib, > so the upstream repository used will need an update eventually. > > More importantly, earlier this year -- after releasing 1.1 -- we switched to Python3, > and the master branch is now intended only for Python3. There is a python2 branch, > although I'm not sure if all new developments will get ported there. > > - Karol > > On Dec 31 2013, Daniel Leidert wrote: > > Source: cclib > > Version: 1.1-1 > > Severity: wishlist > > > > -----BEGIN PGP SIGNED MESSAGE----- > > Hash: SHA1 > > > > Gausssum 3 is only for Python 3. Therefor we need a python3-cclib package. > > > > Regards, Daniel -- written by Karol M. Langner Wed Nov 12 12:27:24 EST 2014 |
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From: Karol M. L. <kar...@gm...> - 2014-11-12 17:26:16
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On Nov 06 2014, Daniel Leidert wrote: > Am Montag, den 03.11.2014, 12:52 -0500 schrieb Karol M. Langner: > > Hi guys, > > > > Python 2.7 is still OK for cclib, we (the devs) are not aware of any issues. > > Hi Karol, > > I'd like to point you to > https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=733737 and your > response for the reasons behind this move. > > > Also, we just released v1.3 on Friday, which is well tested and a big step forward, > > so is there a chance that would make it in before the freeze? I am willing to > > help if needed. > > I do think, that an update of cclib - AFAIK atm only used with gausssian > - is unimportant before the freeze as long as we are not going to update > gausssian too and IIRC we decided (related to Python 3 but for some > reason I currently cannot remember exactly the rationale) to not do this > before the Jessie release. > > HTH and regards, Daniel That's OK. I wasn't pressing on updating before the freeze, just thought there was still time (I'm not following Debian news closely these days). FTR I will repeat that we have continued to support python2.7 and we are running our test suite against both 2.7 and 3.2. Best, Karol -- written by Karol M. Langner Wed Nov 12 12:21:29 EST 2014 |
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From: Karol M. L. <kar...@gm...> - 2014-11-12 17:07:21
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Hi Felix, That looks great, I look forward to seeing your project expand. If you need any help or want something fixed/added in cclib, please let us know here or on github. Karol On Nov 12 2014, Felix Plasser wrote: > Hi, I just briefly wanted to let you know that I was succesful in > interfacing cclib to my wavefunction analysis package TheoDORE: > http://theodore-qc.sourceforge.net/ > > Thanks Karol for pointing this out to me. > > So far I was able to use the ORCA and Gaussian packages. Some more > information here: > https://sourceforge.net/p/theodore-qc/wiki/Program%20specific%20information/ > > In case you are interested, this is the interface: > https://sourceforge.net/p/theodore-qc/code/ci/master/tree/lib/cclib_interface.py > Just 122 lines to get everything I wanted. Thanks :) > > Cheers, > Felix > > ------------------------------------------------------------------------------ > Comprehensive Server Monitoring with Site24x7. > Monitor 10 servers for $9/Month. > Get alerted through email, SMS, voice calls or mobile push notifications. > Take corrective actions from your mobile device. > http://pubads.g.doubleclick.net/gampad/clk?id=154624111&iu=/4140/ostg.clktrk > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel -- written by Karol M. Langner Wed Nov 12 12:05:59 EST 2014 |
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From: Felix P. <pl...@un...> - 2014-11-12 12:20:34
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Hi, I just briefly wanted to let you know that I was succesful in interfacing cclib to my wavefunction analysis package TheoDORE: http://theodore-qc.sourceforge.net/ Thanks Karol for pointing this out to me. So far I was able to use the ORCA and Gaussian packages. Some more information here: https://sourceforge.net/p/theodore-qc/wiki/Program%20specific%20information/ In case you are interested, this is the interface: https://sourceforge.net/p/theodore-qc/code/ci/master/tree/lib/cclib_interface.py Just 122 lines to get everything I wanted. Thanks :) Cheers, Felix |
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From: Karol L. <kar...@gm...> - 2014-11-07 19:29:39
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Hi Axel, I took a closer look at the files. The formaldehyde logfile actually breaks our parser, and I've created a ticket for that since it doesn't seem trivial to figure out (https://github.com/cclib/cclib/issues/150). The Psi3 files also broke the parser, but that was an easy fix. The other files seems to parse OK and I'll use them for implementing nocoeffs and nooccnos for the other programs, until I extend the unit tests we have. Cheers, Karol On Fri, Nov 7, 2014 at 10:18 AM, Karol Langner <kar...@gm...> wrote: > Hi Axel, > > I see... I thought you might have attached the wrong file :) > > Anyway, I don't think it is a good idea to parse the occuptation of > canonical MOs from RHF as nooccnos, because these are not calculated but > simply defined as occupied or not. I would reserve the natural orbital > attributes to things that are not equivalent to the mo* attributes. In any > case, we don't parse the occuptaion of canonical MOs, simply because they > are trivial and can be deduced from the HOMO. > > IMO, a better way to convey more information downstream is to parse some > metadata about the calculation, namely if it's RHF/CASSCF/CI, whatever. > There are also other reasons to do that, so this is a general thing that I > think will be added at some point (although we have resisted it so far). > Would it be useful for your purposes? > > Best, > Karol > > > On Fri, Nov 7, 2014 at 5:41 AM, Axel Schild <axe...@go...> > wrote: > >> Hi Karol, >> >> in water_molpro.out and water_gaussian.inp.log we have a Hartree-Fock >> calculation, for which the natural orbitals are the same as the canonical >> orbitals (in the Molpro output they are just called "ELECTRON ORBITALS" but >> in the Gaussian output they are given below "Natural Orbital Coefficients" >> ). >> >> For a Hartree-Fock calculation they are trivial, but it would >> nevertheless be useful to have nooccnos return these values so that we need >> not to distinguish between different types of calculations. >> >> Cheers >> Axel >> >> On Fri, Nov 7, 2014 at 6:08 AM, Karol Langner <kar...@gm...> >> wrote: >> >>> Axel, >>> >>> Thanks! I will include some of these files as regressions tess. However, >>> the Gaussian and Molpro output files for water do not contain natural >>> orbitals... or am I missing something? >>> >>> Karol >>> >>> On Thu, Nov 6, 2014 at 11:57 PM, Karol Langner <kar...@gm...> >>> wrote: >>> >>>> Just forwarding this to cclib-dev... >>>> >>>> >>>> ---------- Forwarded message ---------- >>>> From: Axel Schild <axe...@go...> >>>> Date: Thu, Nov 6, 2014 at 6:13 AM >>>> Subject: Re: [cclib-users] orbital occupation numbers >>>> To: "Karol M. Langner" <kar...@gm...> >>>> >>>> >>>> Hi Karol, >>>> >>>> sorry for the delay, I first had to check with the other developers and >>>> this took some time... >>>> >>>> Attached please find the files that you may use, i.e. that we release >>>> to the Public Domain. >>>> >>>> Thanks! >>>> Axel >>>> >>>> On Wed, Oct 29, 2014 at 3:50 PM, Karol M. Langner < >>>> kar...@gm...> wrote: >>>> >>>>> Axel, >>>>> >>>>> Thanks for the files. Can I use them in our publicly available test >>>>> suite? In other >>>>> words, do you release these files into the Public Domain? Also, if you >>>>> have the Molpro >>>>> file with the long list of coefficients, that would be helpful, too. >>>>> >>>>> We are about to release cclib v1.3, and this certainly won't make it >>>>> there. But I have >>>>> already written some code which will go into the dev version: >>>>> https://github.com/cclib/cclib/pull/148 >>>>> >>>>> Thanks, >>>>> Karol >>>>> >>>>> On Oct 27 2014, Axel Schild wrote: >>>>> > Karol, >>>>> > >>>>> > I could give you more Gaussian or GamessUS files, but they don't give >>>>> > anything new compared to the files in >>>>> > https://github.com/cclib/cclib/tree/master/data >>>>> > >>>>> > Attached please find two Molpro logfiles and a psi3 logfile. We >>>>> don't have >>>>> > other file formats because we don't use the respective programs (but >>>>> we >>>>> > thought about using cclib to load these file formats for users that >>>>> do use >>>>> > them). >>>>> > >>>>> > Cheers >>>>> > Axel >>>>> > >>>>> > PS: I removed the long list of CI coefficients of the Molpro output >>>>> for >>>>> > CH2O. >>>>> > >>>>> > On Fri, Oct 24, 2014 at 3:35 PM, Karol Langner < >>>>> kar...@gm...> >>>>> > wrote: >>>>> > >>>>> > > Axel, >>>>> > > >>>>> > > Would you be wlling to help by providing logfiles for programs >>>>> that you >>>>> > > would like parse this for? >>>>> > > >>>>> > > Karol >>>>> > > >>>>> > > On Fri, Oct 24, 2014 at 2:42 AM, Axel Schild < >>>>> axe...@go...> >>>>> > > wrote: >>>>> > > >>>>> > >> Hi Karol, >>>>> > >> >>>>> > >> thank you! I just compared to my test files and yes, those are the >>>>> > >> numbers that we want. >>>>> > >> >>>>> > >> I will follow the progress on the development version to see when >>>>> we can >>>>> > >> use cclib for orbkit. >>>>> > >> >>>>> > >> Cheers >>>>> > >> Axel >>>>> > >> >>>>> > >> On Thu, Oct 23, 2014 at 6:38 PM, Karol Langner < >>>>> kar...@gm...> >>>>> > >> wrote: >>>>> > >> >>>>> > >>> I created an issue for this: >>>>> > >>> https://github.com/cclib/cclib/issues/143 >>>>> > >>> >>>>> > >>> >>>>> > >>> On Thu, Oct 23, 2014 at 12:31 PM, Karol Langner < >>>>> kar...@gm... >>>>> > >>> > wrote: >>>>> > >>> >>>>> > >>>> Axel, >>>>> > >>>> >>>>> > >>>> The terminology seems to be a little tricky. To be specific, >>>>> the NO >>>>> > >>>> coefficients that we currently parse (for Gaussian) are those >>>>> that define >>>>> > >>>> the natural orbital as an eigenvector of the diagonalized >>>>> density matrix. >>>>> > >>>> >>>>> > >>>> Here is an example of the output from out unit tests: >>>>> > >>>> >>>>> > >>>> >>>>> https://github.com/cclib/cclib/blob/master/data/Gaussian/basicGaussian09/water_cis.log#L578 >>>>> > >>>> >>>>> > >>>> The eigenvalues printed there, I think, are the occupoation >>>>> numbers you >>>>> > >>>> need (the population in each orbital), although in that >>>>> particular case >>>>> > >>>> some are negative (maybe because the basis set is so small?). >>>>> Anyway, we >>>>> > >>>> don't parse them, but we could of course, if that will be >>>>> useful for you. >>>>> > >>>> >>>>> > >>>> Cheers, >>>>> > >>>> Karol >>>>> > >>>> >>>>> > >>>> P.S. A new release of cclib (1.3) is coming out soon. Which >>>>> version are >>>>> > >>>> you using? In any case, this will not make it into 1.3, so you >>>>> will need to >>>>> > >>>> use the dev version from github. >>>>> > >>>> >>>>> > >>>> >>>>> > >>>> On Thu, Oct 23, 2014 at 12:07 PM, Axel Schild < >>>>> > >>>> axe...@go...> wrote: >>>>> > >>>> >>>>> > >>>>> Hi Karol, >>>>> > >>>>> >>>>> > >>>>> I suppose that NO coefficients and orbital occupation numbers >>>>> are the >>>>> > >>>>> same, i.e. they should be the diagonals of the diagonalized >>>>> density >>>>> > >>>>> matrix.For single-determinant methods they are 2 (or 1) and for >>>>> > >>>>> multi-determinant methods they have some value between 0 and 2 >>>>> (or 1). >>>>> > >>>>> >>>>> > >>>>> At least I cannot think of any other meaning of "NO >>>>> coefficients", but >>>>> > >>>>> I never heard that term so far. >>>>> > >>>>> >>>>> > >>>>> Thanks, I hope that this feature is available soon as it would >>>>> be >>>>> > >>>>> pretty nice to use cclib! >>>>> > >>>>> >>>>> > >>>>> Cheers >>>>> > >>>>> Axel >>>>> > >>>>> >>>>> > >>>>> On Thu, Oct 23, 2014 at 2:18 PM, Karol Langner < >>>>> > >>>>> kar...@gm...> wrote: >>>>> > >>>>> >>>>> > >>>>>> Hi Axel, >>>>> > >>>>>> >>>>> > >>>>>> The attribute nocoeffs parses NO coefficients, and only for >>>>> Gaussian >>>>> > >>>>>> at the moment, I believe. It could be easily extended to >>>>> other programs, >>>>> > >>>>>> assuming our test logfiles contain the data. >>>>> > >>>>>> >>>>> > >>>>>> If I understand correctly, occupation numbers can be >>>>> calculated from >>>>> > >>>>>> the NO coefficients. Is that correct? >>>>> > >>>>>> >>>>> > >>>>>> Cheers, >>>>> > >>>>>> Karol >>>>> > >>>>>> >>>>> > >>>>>> >>>>> > >>>>>> On Thu, Oct 23, 2014 at 3:40 AM, Axel Schild < >>>>> > >>>>>> axe...@go...> wrote: >>>>> > >>>>>> >>>>> > >>>>>>> Hi, >>>>> > >>>>>>> >>>>> > >>>>>>> I'm one of the developers of orbkit ( >>>>> > >>>>>>> http://sourceforge.net/projects/orbkit). So far, we are >>>>> using our >>>>> > >>>>>>> own Molden, GAMESS US, Gaussian log-file/fchk-file, and >>>>> WFN-file parser, >>>>> > >>>>>>> but we thought about (also) using cclib to be able to read >>>>> all the file >>>>> > >>>>>>> formats that you support. >>>>> > >>>>>>> >>>>> > >>>>>>> However, we need orbital occupation numbers (like those of >>>>> MCSCF >>>>> > >>>>>>> orbitals or of natural orbitals). >>>>> > >>>>>>> >>>>> > >>>>>>> Is this the data that is stored in the variable <nocoeffs> >>>>> in the >>>>> > >>>>>>> development version? If so, will it be available for any >>>>> other than the >>>>> > >>>>>>> GAMESS and Gaussian parsers anytime soon? If not, is this >>>>> feature planned >>>>> > >>>>>>> to be included? >>>>> > >>>>>>> >>>>> > >>>>>>> Cheers >>>>> > >>>>>>> Axel >>>>> > >>>>>>> >>>>> > >>>>>>> >>>>> > >>>>>>> >>>>> ------------------------------------------------------------------------------ >>>>> > >>>>>>> >>>>> > >>>>>>> _______________________________________________ >>>>> > >>>>>>> cclib-users mailing list >>>>> > >>>>>>> ccl...@li... >>>>> > >>>>>>> https://lists.sourceforge.net/lists/listinfo/cclib-users >>>>> > >>>>>>> >>>>> > >>>>>>> >>>>> > >>>>>> >>>>> > >>>>> >>>>> > >>>> >>>>> > >>> >>>>> > >> >>>>> > > >>>>> >>>>> -- >>>>> written by Karol M. Langner >>>>> Wed Oct 29 10:46:23 EDT 2014 >>>>> >>>> >>>> >>>> >>> >> > |
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From: Karol L. <kar...@gm...> - 2014-11-07 15:22:17
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It does look like an interesting program... On Wed, Nov 5, 2014 at 10:38 AM, Noel O'Boyle <bao...@gm...> wrote: > FYI - might be to good to get in contact with Felix and see if cclib > could help: > http://chemical-quantum-images.blogspot.co.uk/2014/11/theodore-10-release.html > > > ------------------------------------------------------------------------------ > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel > |
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From: Karol L. <kar...@gm...> - 2014-11-07 15:18:47
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Hi Axel, I see... I thought you might have attached the wrong file :) Anyway, I don't think it is a good idea to parse the occuptation of canonical MOs from RHF as nooccnos, because these are not calculated but simply defined as occupied or not. I would reserve the natural orbital attributes to things that are not equivalent to the mo* attributes. In any case, we don't parse the occuptaion of canonical MOs, simply because they are trivial and can be deduced from the HOMO. IMO, a better way to convey more information downstream is to parse some metadata about the calculation, namely if it's RHF/CASSCF/CI, whatever. There are also other reasons to do that, so this is a general thing that I think will be added at some point (although we have resisted it so far). Would it be useful for your purposes? Best, Karol On Fri, Nov 7, 2014 at 5:41 AM, Axel Schild <axe...@go...> wrote: > Hi Karol, > > in water_molpro.out and water_gaussian.inp.log we have a Hartree-Fock > calculation, for which the natural orbitals are the same as the canonical > orbitals (in the Molpro output they are just called "ELECTRON ORBITALS" but > in the Gaussian output they are given below "Natural Orbital Coefficients" > ). > > For a Hartree-Fock calculation they are trivial, but it would nevertheless > be useful to have nooccnos return these values so that we need not to > distinguish between different types of calculations. > > Cheers > Axel > > On Fri, Nov 7, 2014 at 6:08 AM, Karol Langner <kar...@gm...> > wrote: > >> Axel, >> >> Thanks! I will include some of these files as regressions tess. However, >> the Gaussian and Molpro output files for water do not contain natural >> orbitals... or am I missing something? >> >> Karol >> >> On Thu, Nov 6, 2014 at 11:57 PM, Karol Langner <kar...@gm...> >> wrote: >> >>> Just forwarding this to cclib-dev... >>> >>> >>> ---------- Forwarded message ---------- >>> From: Axel Schild <axe...@go...> >>> Date: Thu, Nov 6, 2014 at 6:13 AM >>> Subject: Re: [cclib-users] orbital occupation numbers >>> To: "Karol M. Langner" <kar...@gm...> >>> >>> >>> Hi Karol, >>> >>> sorry for the delay, I first had to check with the other developers and >>> this took some time... >>> >>> Attached please find the files that you may use, i.e. that we release to >>> the Public Domain. >>> >>> Thanks! >>> Axel >>> >>> On Wed, Oct 29, 2014 at 3:50 PM, Karol M. Langner < >>> kar...@gm...> wrote: >>> >>>> Axel, >>>> >>>> Thanks for the files. Can I use them in our publicly available test >>>> suite? In other >>>> words, do you release these files into the Public Domain? Also, if you >>>> have the Molpro >>>> file with the long list of coefficients, that would be helpful, too. >>>> >>>> We are about to release cclib v1.3, and this certainly won't make it >>>> there. But I have >>>> already written some code which will go into the dev version: >>>> https://github.com/cclib/cclib/pull/148 >>>> >>>> Thanks, >>>> Karol >>>> >>>> On Oct 27 2014, Axel Schild wrote: >>>> > Karol, >>>> > >>>> > I could give you more Gaussian or GamessUS files, but they don't give >>>> > anything new compared to the files in >>>> > https://github.com/cclib/cclib/tree/master/data >>>> > >>>> > Attached please find two Molpro logfiles and a psi3 logfile. We don't >>>> have >>>> > other file formats because we don't use the respective programs (but >>>> we >>>> > thought about using cclib to load these file formats for users that >>>> do use >>>> > them). >>>> > >>>> > Cheers >>>> > Axel >>>> > >>>> > PS: I removed the long list of CI coefficients of the Molpro output >>>> for >>>> > CH2O. >>>> > >>>> > On Fri, Oct 24, 2014 at 3:35 PM, Karol Langner < >>>> kar...@gm...> >>>> > wrote: >>>> > >>>> > > Axel, >>>> > > >>>> > > Would you be wlling to help by providing logfiles for programs that >>>> you >>>> > > would like parse this for? >>>> > > >>>> > > Karol >>>> > > >>>> > > On Fri, Oct 24, 2014 at 2:42 AM, Axel Schild < >>>> axe...@go...> >>>> > > wrote: >>>> > > >>>> > >> Hi Karol, >>>> > >> >>>> > >> thank you! I just compared to my test files and yes, those are the >>>> > >> numbers that we want. >>>> > >> >>>> > >> I will follow the progress on the development version to see when >>>> we can >>>> > >> use cclib for orbkit. >>>> > >> >>>> > >> Cheers >>>> > >> Axel >>>> > >> >>>> > >> On Thu, Oct 23, 2014 at 6:38 PM, Karol Langner < >>>> kar...@gm...> >>>> > >> wrote: >>>> > >> >>>> > >>> I created an issue for this: >>>> > >>> https://github.com/cclib/cclib/issues/143 >>>> > >>> >>>> > >>> >>>> > >>> On Thu, Oct 23, 2014 at 12:31 PM, Karol Langner < >>>> kar...@gm... >>>> > >>> > wrote: >>>> > >>> >>>> > >>>> Axel, >>>> > >>>> >>>> > >>>> The terminology seems to be a little tricky. To be specific, the >>>> NO >>>> > >>>> coefficients that we currently parse (for Gaussian) are those >>>> that define >>>> > >>>> the natural orbital as an eigenvector of the diagonalized >>>> density matrix. >>>> > >>>> >>>> > >>>> Here is an example of the output from out unit tests: >>>> > >>>> >>>> > >>>> >>>> https://github.com/cclib/cclib/blob/master/data/Gaussian/basicGaussian09/water_cis.log#L578 >>>> > >>>> >>>> > >>>> The eigenvalues printed there, I think, are the occupoation >>>> numbers you >>>> > >>>> need (the population in each orbital), although in that >>>> particular case >>>> > >>>> some are negative (maybe because the basis set is so small?). >>>> Anyway, we >>>> > >>>> don't parse them, but we could of course, if that will be useful >>>> for you. >>>> > >>>> >>>> > >>>> Cheers, >>>> > >>>> Karol >>>> > >>>> >>>> > >>>> P.S. A new release of cclib (1.3) is coming out soon. Which >>>> version are >>>> > >>>> you using? In any case, this will not make it into 1.3, so you >>>> will need to >>>> > >>>> use the dev version from github. >>>> > >>>> >>>> > >>>> >>>> > >>>> On Thu, Oct 23, 2014 at 12:07 PM, Axel Schild < >>>> > >>>> axe...@go...> wrote: >>>> > >>>> >>>> > >>>>> Hi Karol, >>>> > >>>>> >>>> > >>>>> I suppose that NO coefficients and orbital occupation numbers >>>> are the >>>> > >>>>> same, i.e. they should be the diagonals of the diagonalized >>>> density >>>> > >>>>> matrix.For single-determinant methods they are 2 (or 1) and for >>>> > >>>>> multi-determinant methods they have some value between 0 and 2 >>>> (or 1). >>>> > >>>>> >>>> > >>>>> At least I cannot think of any other meaning of "NO >>>> coefficients", but >>>> > >>>>> I never heard that term so far. >>>> > >>>>> >>>> > >>>>> Thanks, I hope that this feature is available soon as it would >>>> be >>>> > >>>>> pretty nice to use cclib! >>>> > >>>>> >>>> > >>>>> Cheers >>>> > >>>>> Axel >>>> > >>>>> >>>> > >>>>> On Thu, Oct 23, 2014 at 2:18 PM, Karol Langner < >>>> > >>>>> kar...@gm...> wrote: >>>> > >>>>> >>>> > >>>>>> Hi Axel, >>>> > >>>>>> >>>> > >>>>>> The attribute nocoeffs parses NO coefficients, and only for >>>> Gaussian >>>> > >>>>>> at the moment, I believe. It could be easily extended to other >>>> programs, >>>> > >>>>>> assuming our test logfiles contain the data. >>>> > >>>>>> >>>> > >>>>>> If I understand correctly, occupation numbers can be >>>> calculated from >>>> > >>>>>> the NO coefficients. Is that correct? >>>> > >>>>>> >>>> > >>>>>> Cheers, >>>> > >>>>>> Karol >>>> > >>>>>> >>>> > >>>>>> >>>> > >>>>>> On Thu, Oct 23, 2014 at 3:40 AM, Axel Schild < >>>> > >>>>>> axe...@go...> wrote: >>>> > >>>>>> >>>> > >>>>>>> Hi, >>>> > >>>>>>> >>>> > >>>>>>> I'm one of the developers of orbkit ( >>>> > >>>>>>> http://sourceforge.net/projects/orbkit). So far, we are >>>> using our >>>> > >>>>>>> own Molden, GAMESS US, Gaussian log-file/fchk-file, and >>>> WFN-file parser, >>>> > >>>>>>> but we thought about (also) using cclib to be able to read >>>> all the file >>>> > >>>>>>> formats that you support. >>>> > >>>>>>> >>>> > >>>>>>> However, we need orbital occupation numbers (like those of >>>> MCSCF >>>> > >>>>>>> orbitals or of natural orbitals). >>>> > >>>>>>> >>>> > >>>>>>> Is this the data that is stored in the variable <nocoeffs> in >>>> the >>>> > >>>>>>> development version? If so, will it be available for any >>>> other than the >>>> > >>>>>>> GAMESS and Gaussian parsers anytime soon? If not, is this >>>> feature planned >>>> > >>>>>>> to be included? >>>> > >>>>>>> >>>> > >>>>>>> Cheers >>>> > >>>>>>> Axel >>>> > >>>>>>> >>>> > >>>>>>> >>>> > >>>>>>> >>>> ------------------------------------------------------------------------------ >>>> > >>>>>>> >>>> > >>>>>>> _______________________________________________ >>>> > >>>>>>> cclib-users mailing list >>>> > >>>>>>> ccl...@li... >>>> > >>>>>>> https://lists.sourceforge.net/lists/listinfo/cclib-users >>>> > >>>>>>> >>>> > >>>>>>> >>>> > >>>>>> >>>> > >>>>> >>>> > >>>> >>>> > >>> >>>> > >> >>>> > > >>>> >>>> -- >>>> written by Karol M. Langner >>>> Wed Oct 29 10:46:23 EDT 2014 >>>> >>> >>> >>> >> > |
|
From: Axel S. <axe...@go...> - 2014-11-07 10:42:06
|
Hi Karol, in water_molpro.out and water_gaussian.inp.log we have a Hartree-Fock calculation, for which the natural orbitals are the same as the canonical orbitals (in the Molpro output they are just called "ELECTRON ORBITALS" but in the Gaussian output they are given below "Natural Orbital Coefficients" ). For a Hartree-Fock calculation they are trivial, but it would nevertheless be useful to have nooccnos return these values so that we need not to distinguish between different types of calculations. Cheers Axel On Fri, Nov 7, 2014 at 6:08 AM, Karol Langner <kar...@gm...> wrote: > Axel, > > Thanks! I will include some of these files as regressions tess. However, > the Gaussian and Molpro output files for water do not contain natural > orbitals... or am I missing something? > > Karol > > On Thu, Nov 6, 2014 at 11:57 PM, Karol Langner <kar...@gm...> > wrote: > >> Just forwarding this to cclib-dev... >> >> >> ---------- Forwarded message ---------- >> From: Axel Schild <axe...@go...> >> Date: Thu, Nov 6, 2014 at 6:13 AM >> Subject: Re: [cclib-users] orbital occupation numbers >> To: "Karol M. Langner" <kar...@gm...> >> >> >> Hi Karol, >> >> sorry for the delay, I first had to check with the other developers and >> this took some time... >> >> Attached please find the files that you may use, i.e. that we release to >> the Public Domain. >> >> Thanks! >> Axel >> >> On Wed, Oct 29, 2014 at 3:50 PM, Karol M. Langner < >> kar...@gm...> wrote: >> >>> Axel, >>> >>> Thanks for the files. Can I use them in our publicly available test >>> suite? In other >>> words, do you release these files into the Public Domain? Also, if you >>> have the Molpro >>> file with the long list of coefficients, that would be helpful, too. >>> >>> We are about to release cclib v1.3, and this certainly won't make it >>> there. But I have >>> already written some code which will go into the dev version: >>> https://github.com/cclib/cclib/pull/148 >>> >>> Thanks, >>> Karol >>> >>> On Oct 27 2014, Axel Schild wrote: >>> > Karol, >>> > >>> > I could give you more Gaussian or GamessUS files, but they don't give >>> > anything new compared to the files in >>> > https://github.com/cclib/cclib/tree/master/data >>> > >>> > Attached please find two Molpro logfiles and a psi3 logfile. We don't >>> have >>> > other file formats because we don't use the respective programs (but we >>> > thought about using cclib to load these file formats for users that do >>> use >>> > them). >>> > >>> > Cheers >>> > Axel >>> > >>> > PS: I removed the long list of CI coefficients of the Molpro output for >>> > CH2O. >>> > >>> > On Fri, Oct 24, 2014 at 3:35 PM, Karol Langner < >>> kar...@gm...> >>> > wrote: >>> > >>> > > Axel, >>> > > >>> > > Would you be wlling to help by providing logfiles for programs that >>> you >>> > > would like parse this for? >>> > > >>> > > Karol >>> > > >>> > > On Fri, Oct 24, 2014 at 2:42 AM, Axel Schild < >>> axe...@go...> >>> > > wrote: >>> > > >>> > >> Hi Karol, >>> > >> >>> > >> thank you! I just compared to my test files and yes, those are the >>> > >> numbers that we want. >>> > >> >>> > >> I will follow the progress on the development version to see when >>> we can >>> > >> use cclib for orbkit. >>> > >> >>> > >> Cheers >>> > >> Axel >>> > >> >>> > >> On Thu, Oct 23, 2014 at 6:38 PM, Karol Langner < >>> kar...@gm...> >>> > >> wrote: >>> > >> >>> > >>> I created an issue for this: >>> > >>> https://github.com/cclib/cclib/issues/143 >>> > >>> >>> > >>> >>> > >>> On Thu, Oct 23, 2014 at 12:31 PM, Karol Langner < >>> kar...@gm... >>> > >>> > wrote: >>> > >>> >>> > >>>> Axel, >>> > >>>> >>> > >>>> The terminology seems to be a little tricky. To be specific, the >>> NO >>> > >>>> coefficients that we currently parse (for Gaussian) are those >>> that define >>> > >>>> the natural orbital as an eigenvector of the diagonalized density >>> matrix. >>> > >>>> >>> > >>>> Here is an example of the output from out unit tests: >>> > >>>> >>> > >>>> >>> https://github.com/cclib/cclib/blob/master/data/Gaussian/basicGaussian09/water_cis.log#L578 >>> > >>>> >>> > >>>> The eigenvalues printed there, I think, are the occupoation >>> numbers you >>> > >>>> need (the population in each orbital), although in that >>> particular case >>> > >>>> some are negative (maybe because the basis set is so small?). >>> Anyway, we >>> > >>>> don't parse them, but we could of course, if that will be useful >>> for you. >>> > >>>> >>> > >>>> Cheers, >>> > >>>> Karol >>> > >>>> >>> > >>>> P.S. A new release of cclib (1.3) is coming out soon. Which >>> version are >>> > >>>> you using? In any case, this will not make it into 1.3, so you >>> will need to >>> > >>>> use the dev version from github. >>> > >>>> >>> > >>>> >>> > >>>> On Thu, Oct 23, 2014 at 12:07 PM, Axel Schild < >>> > >>>> axe...@go...> wrote: >>> > >>>> >>> > >>>>> Hi Karol, >>> > >>>>> >>> > >>>>> I suppose that NO coefficients and orbital occupation numbers >>> are the >>> > >>>>> same, i.e. they should be the diagonals of the diagonalized >>> density >>> > >>>>> matrix.For single-determinant methods they are 2 (or 1) and for >>> > >>>>> multi-determinant methods they have some value between 0 and 2 >>> (or 1). >>> > >>>>> >>> > >>>>> At least I cannot think of any other meaning of "NO >>> coefficients", but >>> > >>>>> I never heard that term so far. >>> > >>>>> >>> > >>>>> Thanks, I hope that this feature is available soon as it would be >>> > >>>>> pretty nice to use cclib! >>> > >>>>> >>> > >>>>> Cheers >>> > >>>>> Axel >>> > >>>>> >>> > >>>>> On Thu, Oct 23, 2014 at 2:18 PM, Karol Langner < >>> > >>>>> kar...@gm...> wrote: >>> > >>>>> >>> > >>>>>> Hi Axel, >>> > >>>>>> >>> > >>>>>> The attribute nocoeffs parses NO coefficients, and only for >>> Gaussian >>> > >>>>>> at the moment, I believe. It could be easily extended to other >>> programs, >>> > >>>>>> assuming our test logfiles contain the data. >>> > >>>>>> >>> > >>>>>> If I understand correctly, occupation numbers can be calculated >>> from >>> > >>>>>> the NO coefficients. Is that correct? >>> > >>>>>> >>> > >>>>>> Cheers, >>> > >>>>>> Karol >>> > >>>>>> >>> > >>>>>> >>> > >>>>>> On Thu, Oct 23, 2014 at 3:40 AM, Axel Schild < >>> > >>>>>> axe...@go...> wrote: >>> > >>>>>> >>> > >>>>>>> Hi, >>> > >>>>>>> >>> > >>>>>>> I'm one of the developers of orbkit ( >>> > >>>>>>> http://sourceforge.net/projects/orbkit). So far, we are using >>> our >>> > >>>>>>> own Molden, GAMESS US, Gaussian log-file/fchk-file, and >>> WFN-file parser, >>> > >>>>>>> but we thought about (also) using cclib to be able to read all >>> the file >>> > >>>>>>> formats that you support. >>> > >>>>>>> >>> > >>>>>>> However, we need orbital occupation numbers (like those of >>> MCSCF >>> > >>>>>>> orbitals or of natural orbitals). >>> > >>>>>>> >>> > >>>>>>> Is this the data that is stored in the variable <nocoeffs> in >>> the >>> > >>>>>>> development version? If so, will it be available for any other >>> than the >>> > >>>>>>> GAMESS and Gaussian parsers anytime soon? If not, is this >>> feature planned >>> > >>>>>>> to be included? >>> > >>>>>>> >>> > >>>>>>> Cheers >>> > >>>>>>> Axel >>> > >>>>>>> >>> > >>>>>>> >>> > >>>>>>> >>> ------------------------------------------------------------------------------ >>> > >>>>>>> >>> > >>>>>>> _______________________________________________ >>> > >>>>>>> cclib-users mailing list >>> > >>>>>>> ccl...@li... >>> > >>>>>>> https://lists.sourceforge.net/lists/listinfo/cclib-users >>> > >>>>>>> >>> > >>>>>>> >>> > >>>>>> >>> > >>>>> >>> > >>>> >>> > >>> >>> > >> >>> > > >>> >>> -- >>> written by Karol M. Langner >>> Wed Oct 29 10:46:23 EDT 2014 >>> >> >> >> > |
|
From: Karol L. <kar...@gm...> - 2014-11-07 05:08:46
|
Axel, Thanks! I will include some of these files as regressions tess. However, the Gaussian and Molpro output files for water do not contain natural orbitals... or am I missing something? Karol On Thu, Nov 6, 2014 at 11:57 PM, Karol Langner <kar...@gm...> wrote: > Just forwarding this to cclib-dev... > > > ---------- Forwarded message ---------- > From: Axel Schild <axe...@go...> > Date: Thu, Nov 6, 2014 at 6:13 AM > Subject: Re: [cclib-users] orbital occupation numbers > To: "Karol M. Langner" <kar...@gm...> > > > Hi Karol, > > sorry for the delay, I first had to check with the other developers and > this took some time... > > Attached please find the files that you may use, i.e. that we release to > the Public Domain. > > Thanks! > Axel > > On Wed, Oct 29, 2014 at 3:50 PM, Karol M. Langner <kar...@gm... > > wrote: > >> Axel, >> >> Thanks for the files. Can I use them in our publicly available test >> suite? In other >> words, do you release these files into the Public Domain? Also, if you >> have the Molpro >> file with the long list of coefficients, that would be helpful, too. >> >> We are about to release cclib v1.3, and this certainly won't make it >> there. But I have >> already written some code which will go into the dev version: >> https://github.com/cclib/cclib/pull/148 >> >> Thanks, >> Karol >> >> On Oct 27 2014, Axel Schild wrote: >> > Karol, >> > >> > I could give you more Gaussian or GamessUS files, but they don't give >> > anything new compared to the files in >> > https://github.com/cclib/cclib/tree/master/data >> > >> > Attached please find two Molpro logfiles and a psi3 logfile. We don't >> have >> > other file formats because we don't use the respective programs (but we >> > thought about using cclib to load these file formats for users that do >> use >> > them). >> > >> > Cheers >> > Axel >> > >> > PS: I removed the long list of CI coefficients of the Molpro output for >> > CH2O. >> > >> > On Fri, Oct 24, 2014 at 3:35 PM, Karol Langner <kar...@gm... >> > >> > wrote: >> > >> > > Axel, >> > > >> > > Would you be wlling to help by providing logfiles for programs that >> you >> > > would like parse this for? >> > > >> > > Karol >> > > >> > > On Fri, Oct 24, 2014 at 2:42 AM, Axel Schild < >> axe...@go...> >> > > wrote: >> > > >> > >> Hi Karol, >> > >> >> > >> thank you! I just compared to my test files and yes, those are the >> > >> numbers that we want. >> > >> >> > >> I will follow the progress on the development version to see when we >> can >> > >> use cclib for orbkit. >> > >> >> > >> Cheers >> > >> Axel >> > >> >> > >> On Thu, Oct 23, 2014 at 6:38 PM, Karol Langner < >> kar...@gm...> >> > >> wrote: >> > >> >> > >>> I created an issue for this: >> > >>> https://github.com/cclib/cclib/issues/143 >> > >>> >> > >>> >> > >>> On Thu, Oct 23, 2014 at 12:31 PM, Karol Langner < >> kar...@gm... >> > >>> > wrote: >> > >>> >> > >>>> Axel, >> > >>>> >> > >>>> The terminology seems to be a little tricky. To be specific, the NO >> > >>>> coefficients that we currently parse (for Gaussian) are those that >> define >> > >>>> the natural orbital as an eigenvector of the diagonalized density >> matrix. >> > >>>> >> > >>>> Here is an example of the output from out unit tests: >> > >>>> >> > >>>> >> https://github.com/cclib/cclib/blob/master/data/Gaussian/basicGaussian09/water_cis.log#L578 >> > >>>> >> > >>>> The eigenvalues printed there, I think, are the occupoation >> numbers you >> > >>>> need (the population in each orbital), although in that particular >> case >> > >>>> some are negative (maybe because the basis set is so small?). >> Anyway, we >> > >>>> don't parse them, but we could of course, if that will be useful >> for you. >> > >>>> >> > >>>> Cheers, >> > >>>> Karol >> > >>>> >> > >>>> P.S. A new release of cclib (1.3) is coming out soon. Which >> version are >> > >>>> you using? In any case, this will not make it into 1.3, so you >> will need to >> > >>>> use the dev version from github. >> > >>>> >> > >>>> >> > >>>> On Thu, Oct 23, 2014 at 12:07 PM, Axel Schild < >> > >>>> axe...@go...> wrote: >> > >>>> >> > >>>>> Hi Karol, >> > >>>>> >> > >>>>> I suppose that NO coefficients and orbital occupation numbers are >> the >> > >>>>> same, i.e. they should be the diagonals of the diagonalized >> density >> > >>>>> matrix.For single-determinant methods they are 2 (or 1) and for >> > >>>>> multi-determinant methods they have some value between 0 and 2 >> (or 1). >> > >>>>> >> > >>>>> At least I cannot think of any other meaning of "NO >> coefficients", but >> > >>>>> I never heard that term so far. >> > >>>>> >> > >>>>> Thanks, I hope that this feature is available soon as it would be >> > >>>>> pretty nice to use cclib! >> > >>>>> >> > >>>>> Cheers >> > >>>>> Axel >> > >>>>> >> > >>>>> On Thu, Oct 23, 2014 at 2:18 PM, Karol Langner < >> > >>>>> kar...@gm...> wrote: >> > >>>>> >> > >>>>>> Hi Axel, >> > >>>>>> >> > >>>>>> The attribute nocoeffs parses NO coefficients, and only for >> Gaussian >> > >>>>>> at the moment, I believe. It could be easily extended to other >> programs, >> > >>>>>> assuming our test logfiles contain the data. >> > >>>>>> >> > >>>>>> If I understand correctly, occupation numbers can be calculated >> from >> > >>>>>> the NO coefficients. Is that correct? >> > >>>>>> >> > >>>>>> Cheers, >> > >>>>>> Karol >> > >>>>>> >> > >>>>>> >> > >>>>>> On Thu, Oct 23, 2014 at 3:40 AM, Axel Schild < >> > >>>>>> axe...@go...> wrote: >> > >>>>>> >> > >>>>>>> Hi, >> > >>>>>>> >> > >>>>>>> I'm one of the developers of orbkit ( >> > >>>>>>> http://sourceforge.net/projects/orbkit). So far, we are using >> our >> > >>>>>>> own Molden, GAMESS US, Gaussian log-file/fchk-file, and >> WFN-file parser, >> > >>>>>>> but we thought about (also) using cclib to be able to read all >> the file >> > >>>>>>> formats that you support. >> > >>>>>>> >> > >>>>>>> However, we need orbital occupation numbers (like those of MCSCF >> > >>>>>>> orbitals or of natural orbitals). >> > >>>>>>> >> > >>>>>>> Is this the data that is stored in the variable <nocoeffs> in >> the >> > >>>>>>> development version? If so, will it be available for any other >> than the >> > >>>>>>> GAMESS and Gaussian parsers anytime soon? If not, is this >> feature planned >> > >>>>>>> to be included? >> > >>>>>>> >> > >>>>>>> Cheers >> > >>>>>>> Axel >> > >>>>>>> >> > >>>>>>> >> > >>>>>>> >> ------------------------------------------------------------------------------ >> > >>>>>>> >> > >>>>>>> _______________________________________________ >> > >>>>>>> cclib-users mailing list >> > >>>>>>> ccl...@li... >> > >>>>>>> https://lists.sourceforge.net/lists/listinfo/cclib-users >> > >>>>>>> >> > >>>>>>> >> > >>>>>> >> > >>>>> >> > >>>> >> > >>> >> > >> >> > > >> >> -- >> written by Karol M. Langner >> Wed Oct 29 10:46:23 EDT 2014 >> > > > |
|
From: Karol L. <kar...@gm...> - 2014-11-07 04:57:39
|
******************************************************
* GAMESS VERSION = 1 MAY 2012 (R2) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT INTEL VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH:
ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
EXECUTION OF GAMESS BEGUN
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL
INPUT CARD> SCFTYP=RHF CITYP=CIS ICHARG=0 COORD=UNIQUE
INPUT CARD> UNITS=ANGS ISPHER=1 $END
INPUT CARD> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $SYSTEM MWORDS=200 $END
INPUT CARD> $BASIS
INPUT CARD> basnam(1)=bsO,bsH,bsH
INPUT CARD> $END
INPUT CARD> $DATA
INPUT CARD>adp_pyr
INPUT CARD>CNV 2
INPUT CARD>
INPUT CARD>O 8.0 0.00000000 0.00000000 0.11726921
INPUT CARD>H 1.0 0.75698224 0.00000000 -0.46907685
INPUT CARD> $END
INPUT CARD> $bsO
INPUT CARD>S 3
INPUT CARD> 1 322.0370000 0.0592394
INPUT CARD> 2 48.4308000 0.3515000
INPUT CARD> 3 10.4206000 0.7076580
INPUT CARD>L 2
INPUT CARD> 1 7.4029400 -0.4044530 0.2445860
INPUT CARD> 2 1.5762000 1.2215600 0.8539550
INPUT CARD>L 1
INPUT CARD> 1 0.3736840 1.0000000 1.0000000
INPUT CARD>L 1
INPUT CARD> 1 0.0845000 1.0000000 1.0000000
INPUT CARD>
INPUT CARD> $END
INPUT CARD> $bsH
INPUT CARD>S 2
INPUT CARD> 1 5.4471780 0.1562850
INPUT CARD> 2 0.8245470 0.9046910
INPUT CARD>S 1
INPUT CARD> 1 0.1831920 1.0000000
INPUT CARD>S 1
INPUT CARD> 1 0.0360000 1.0000000
INPUT CARD>
INPUT CARD> $END
200000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS= IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=BSO
USING BASNAM FOR ATOM CUSTOMIZED BASIS CONSTRUCTION
----------------
ATOM BASIS NAME
----------------
1 BSO
2 BSH
3 BSH
NOW LOCATING ALL 3 BASIS SETS IN YOUR INPUT FILE...
FOUND BASIS SET $BSO
S 3
1 322.0370000
2 48.4308000
3 10.4206000
L 2
1 7.4029400
2 1.5762000
L 1
1 0.3736840
L 1
1 0.0845000
$END
FOUND BASIS SET $BSH
S 2
1 5.4471780
2 0.8245470
S 1
1 0.1831920
S 1
1 0.0360000
$END
2 UNIQUE ATOM CUSTOMIZED BASIS SETS WERE FOUND.
SEARCHING FOR $MCP
$MCP GROUP NOT FOUND
RUN TITLE
---------
adp_pyr
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
*** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 1.00000144
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 0.0000000000 0.0000000000 0.2216066737
H 1.0 -1.4304890112 0.0000000000 -0.8864267137
H 1.0 1.4304890112 0.0000000000 -0.8864267137
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 O 2 H 3 H
1 O 0.0000000 0.9575092 * 0.9575092 *
2 H 0.9575092 * 0.0000000 1.5139645 *
3 H 0.9575092 * 1.5139645 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
O
1 S 1 322.0370000 0.059239393389
1 S 2 48.4308000 0.351499960776
1 S 3 10.4206000 0.707657921031
2 L 4 7.4029400 -0.404453583190 0.244586106967
2 L 5 1.5762000 1.221561761397 0.853955373466
3 L 6 0.3736840 1.000000000000 1.000000000000
4 L 7 0.0845000 1.000000000000 1.000000000000
H
8 S 8 5.4471780 0.156284980670
8 S 9 0.8245470 0.904690888105
9 S 10 0.1831920 1.000000000000
10 S 11 0.0360000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 10
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 19
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 9.1920946728
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =CIS CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 200000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 200000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 19 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = T AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------
CI-SINGLES CONTROL INFORMATION
------------------------------
NACORE = 1 NBCORE = 1
NSTATE = 11 IROOT = 1
HAMTYP = SAPS SAP MULT = 1
DIAGZN = DAVID MXVEC = 88
NDAVIT = 50 DAVCVG = 1.00E-05
CISPRP = F NGSVEC = 22
MNMEDG = F MNMEOP = F
CHFSLV = CONJG RDCISV = F
DGAPRX = T
NUMBER OF CORE -A- ORBITALS = 1
NUMBER OF CORE -B- ORBITALS = 1
NUMBER OF OCC. -A- ORBITALS = 5
NUMBER OF OCC. -B- ORBITALS = 5
NUMBER OF MOLECULAR ORBITALS = 19
NUMBER OF BASIS FUNCTIONS = 19
------------------------------------------
THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 19
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1 = 10 A2 = 0 B1 = 6 B2 = 3
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 2.33%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 2.33%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 5005 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
2=A1 3=B1 4=A1 5=B2 6=B1 7=A1 8=A1
9=A1 10=A1 11=A1 12=A1 13=A1 14=B1 15=B1
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 2.78%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 3.90%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 9.1920946728
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 2.00E-06
SOSCF WILL OPTIMIZE 70 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 47539 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
SCHWARZ INEQUALITY OVERHEAD: 190 INTEGRALS, T= 0.00
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
1 0 0 -75.3635421659 -75.3635421659 0.510115256 0.000000000 5344 0
---------------START SECOND ORDER SCF---------------
2 1 0 -75.6027991962 -0.2392570303 0.117443568 0.044476497 5344 0
3 2 0 -75.6169600476 -0.0141608514 0.038776096 0.010891905 5344 0
4 3 0 -75.6183992903 -0.0014392427 0.003708558 0.003204791 5344 0
5 4 0 -75.6184359882 -0.0000366979 0.001369373 0.001150337 5344 0
6 5 0 -75.6184436824 -0.0000076942 0.000234158 0.000165376 5344 0
7 6 0 -75.6184438145 -0.0000001320 0.000097846 0.000024556 5344 0
8 7 0 -75.6184438227 -0.0000000082 0.000024492 0.000008005 5344 0
9 8 0 -75.6184438236 -0.0000000009 0.000004046 0.000002865 5344 0
10 9 0 -75.6184438236 0.0000000000 0.000001272 0.000000361 5344 0
11 10 0 -75.6184438236 0.0000000000 0.000000233 0.000000071 5344 0
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -75.6184438236 AFTER 11 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.4943 -1.3711 -0.7271 -0.5774 -0.5159
A1 A1 B1 A1 B2
1 O 1 S 0.983392 -0.229960 0.000000 -0.082482 0.000000
2 O 1 S 0.097281 0.221745 0.000000 0.086486 0.000000
3 O 1 X 0.000000 0.000000 0.411596 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.514991
5 O 1 Z -0.002737 -0.085893 0.000000 0.446980 0.000000
6 O 1 S -0.041911 0.712363 0.000000 0.340284 0.000000
7 O 1 X 0.000000 0.000000 0.378726 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.564289
9 O 1 Z 0.004515 -0.103026 0.000000 0.461955 0.000000
10 O 1 S 0.013060 0.042223 0.000000 0.099924 0.000000
11 O 1 X 0.000000 0.000000 0.016843 0.000000 0.000000
12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.146644
13 O 1 Z 0.000406 -0.013653 0.000000 0.091702 0.000000
14 H 2 S 0.002820 0.119041 -0.233303 -0.129039 0.000000
15 H 2 S 0.004095 -0.016969 -0.146124 -0.104813 0.000000
16 H 2 S -0.003714 0.005318 -0.015786 -0.009915 0.000000
17 H 3 S 0.002820 0.119041 0.233303 -0.129039 0.000000
18 H 3 S 0.004095 -0.016969 0.146124 -0.104813 0.000000
19 H 3 S -0.003714 0.005318 0.015786 -0.009915 0.000000
6 7 8 9 10
0.0394 0.0708 0.2479 0.2720 0.3200
A1 B1 A1 B2 A1
1 O 1 S -0.033897 0.000000 0.017161 0.000000 0.119680
2 O 1 S 0.038334 0.000000 -0.002486 0.000000 -0.046944
3 O 1 X 0.000000 0.080211 0.000000 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 -0.197689 0.000000
5 O 1 Z -0.069189 0.000000 0.182915 0.000000 0.049778
6 O 1 S 0.157832 0.000000 -0.160572 0.000000 -1.120119
7 O 1 X 0.000000 0.080286 0.000000 0.000000 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 -0.449847 0.000000
9 O 1 Z -0.130032 0.000000 0.308539 0.000000 0.011524
10 O 1 S 1.025116 0.000000 2.069339 0.000000 1.907825
11 O 1 X 0.000000 0.546966 0.000000 0.000000 0.000000
12 O 1 Y 0.000000 0.000000 0.000000 1.120019 0.000000
13 O 1 Z -0.130254 0.000000 -1.541283 0.000000 0.271137
14 H 2 S -0.010742 -0.013565 0.020331 0.000000 0.073158
15 H 2 S -0.201182 0.124610 -0.670113 0.000000 0.231259
16 H 2 S -0.821924 2.507695 -0.554430 0.000000 -0.609839
17 H 3 S -0.010742 0.013565 0.020331 0.000000 0.073158
18 H 3 S -0.201182 -0.124610 -0.670113 0.000000 0.231259
19 H 3 S -0.821924 -2.507695 -0.554430 0.000000 -0.609839
11 12 13 14 15
0.3279 0.3948 0.4555 1.3942 1.5555
B1 B1 A1 B1 A1
1 O 1 S 0.000000 0.000000 -0.038293 0.000000 0.062663
2 O 1 S 0.000000 0.000000 -0.000768 0.000000 -0.149099
3 O 1 X -0.097640 0.294136 0.000000 -0.297288 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 O 1 Z 0.000000 0.000000 -0.202036 0.000000 0.237847
6 O 1 S 0.000000 0.000000 0.522611 0.000000 0.170181
7 O 1 X -0.172536 0.786554 0.000000 -0.225982 0.000000
8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 O 1 Z 0.000000 0.000000 -0.654217 0.000000 0.097732
10 O 1 S 0.000000 0.000000 3.885755 0.000000 2.078492
11 O 1 X 2.280985 0.473672 0.000000 0.958598 0.000000
12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
13 O 1 Z 0.000000 0.000000 -1.112133 0.000000 -0.827206
14 H 2 S 0.031191 0.108146 -0.111438 -1.021131 1.075450
15 H 2 S 0.901706 1.531274 -2.254072 1.562377 -1.802602
16 H 2 S 1.861786 -0.536118 -0.433130 0.200589 -0.156976
17 H 3 S -0.031191 -0.108146 -0.111438 1.021131 1.075450
18 H 3 S -0.901706 -1.531274 -2.254072 -1.562377 -1.802602
19 H 3 S -1.861786 0.536118 -0.433130 -0.200589 -0.156976
16 17 18 19
1.9474 2.0100 2.0604 3.2386
B2 A1 B1 A1
1 O 1 S 0.000000 0.025065 0.000000 0.074531
2 O 1 S 0.000000 -0.009545 0.000000 -1.688773
3 O 1 X 0.000000 0.000000 -1.040091 0.000000
4 O 1 Y -1.041449 0.000000 0.000000 0.000000
5 O 1 Z 0.000000 -1.036616 0.000000 0.040798
6 O 1 S 0.000000 -0.213660 0.000000 2.148014
7 O 1 X 0.000000 0.000000 1.509745 0.000000
8 O 1 Y 1.176889 0.000000 0.000000 0.000000
9 O 1 Z 0.000000 1.384429 0.000000 -0.260432
10 O 1 S 0.000000 -0.359728 0.000000 -0.987163
11 O 1 X 0.000000 0.000000 -0.637832 0.000000
12 O 1 Y -0.418053 0.000000 0.000000 0.000000
13 O 1 Z 0.000000 -0.278352 0.000000 0.067314
14 H 2 S 0.000000 0.266426 0.317410 -0.314794
15 H 2 S 0.000000 0.232966 0.063874 -0.029132
16 H 2 S 0.000000 0.007396 -0.588476 0.231177
17 H 3 S 0.000000 0.266426 -0.317410 -0.314794
18 H 3 S 0.000000 0.232966 -0.063874 -0.029132
19 H 3 S 0.000000 0.007396 0.588476 0.231177
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 5.49%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -122.2492924408
TWO ELECTRON ENERGY = 37.4387539443
NUCLEAR REPULSION ENERGY = 9.1920946728
------------------
TOTAL ENERGY = -75.6184438236
ELECTRON-ELECTRON POTENTIAL ENERGY = 37.4387539443
NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.4794637674
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1920946728
------------------
TOTAL POTENTIAL ENERGY = -150.8486151503
TOTAL KINETIC ENERGY = 75.2301713267
VIRIAL RATIO (V/T) = 2.0051611274
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -47.3717847946
BARE H ENERGY= -122.2492924408
ELECTRONIC ENERGY = -84.8105386177
KINETIC ENERGY= 75.2301713267
N-N REPULSION= 9.1920946728
TOTAL ENERGY= -75.6184439448
SIGMA PART(1+2)= -77.3063686174
(K,V1,2)= 70.8285326663 -179.1012876666 30.9663863829
PI PART(1+2)= -7.5041700002
(K,V1,2)= 4.4016386604 -18.3781761008 6.4723674402
SIGMA SKELETON, ERROR= -68.1142739446 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.98549 1.97990
2 O 1 S 0.42641 0.55936
3 O 1 X 0.58094 0.55152
4 O 1 Y 0.83759 0.83819
5 O 1 Z 0.68620 0.67012
6 O 1 S 1.46637 0.96567
7 O 1 X 0.68585 0.67726
8 O 1 Y 1.01443 0.97089
9 O 1 Z 0.86021 0.83399
10 O 1 S 0.07638 0.13750
11 O 1 X 0.01716 0.10145
12 O 1 Y 0.14798 0.19092
13 O 1 Z 0.09639 0.16453
14 H 2 S 0.43452 0.42792
15 H 2 S 0.11873 0.23351
16 H 2 S 0.00605 0.01792
17 H 3 S 0.43452 0.42792
18 H 3 S 0.11873 0.23351
19 H 3 S 0.00605 0.01792
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 8.4348975
2 0.2232543 0.3680309
3 0.2232543 -0.0319881 0.3680309
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.881406 -0.881406 8.641307 -0.641307
2 H 0.559297 0.440703 0.679347 0.320653
3 H 0.559297 0.440703 0.679347 0.320653
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 O 3.95 4.93 0.00 0.00 0.00 0.00 0.00 8.88
2 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56
3 H 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.56
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.097601 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 -2.754594 2.754594
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 5.45%
MXVEC CANNOT BE BIGGER THAN THE NUMBER OF CIS CONFIGS
SETTING MXVEC = NCFG
---------------------------------------------
ATOMIC ORBITAL BASIS CI-SINGLES ENERGY
PROGRAM WRITTEN BY SIMON P. WEBB
---------------------------------------------
# CORE ORBITALS = 1
# OCCUPIED ORBITALS = 4
# MOLECULAR ORBITALS = 19
# BASIS FUNCTIONS = 19
NUMBER OF CIS SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS 56
APPROXIMATING CIS HAMILTONIAN DIAGONAL ELEMENTS USING ONLY ORBITAL ENERGIES
-CIS- HAM. DIAGONAL ELEMENTS TOOK 0.000 SECONDS
MIN MEMORY REQ. FOR CIS ENERGY FOCK-LIKE BUILDS = 722 WORDS
MEMORY REQ. FOR SINGLE BATCH BUILDS = 40432 WORDS
MEMORY AVAILABLE = 199953643 WORDS
SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED
UNIT VECTOR GUESS AT CIS COEFFICIENTS ...
USING IN MEMORY DIAGONALIZTION TO FIND CIS EIGENVALUES AND EIGENVECTORS ...
STATE 1 ENERGY= -75.3004846194
STATE 2 ENERGY= -75.2335876283
STATE 3 ENERGY= -75.2256021898
STATE 4 ENERGY= -75.1606368067
STATE 5 ENERGY= -75.1336783080
STATE 6 ENERGY= -75.1062415162
STATE 7 ENERGY= -75.0889085777
STATE 8 ENERGY= -75.0887079530
STATE 9 ENERGY= -75.0797846279
STATE 10 ENERGY= -75.0641280229
STATE 11 ENERGY= -75.0467129480
--------------------------------------------------------
RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS)
BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION
--------------------------------------------------------
PRINTING CIS COEFFICIENTS LARGER THAN 0.050000
RHF REFERENCE ENERGY = -75.6184438236
EXCITED STATE 1 ENERGY= -75.3004846194 S = 0.0 SPACE SYM = B2
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
5 6 0.89472288
5 8 -0.28429167
5 10 -0.30598320
5 13 0.15009289
----------------------------------------------
EXCITED STATE 2 ENERGY= -75.2335876283 S = 0.0 SPACE SYM = A2
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
5 7 -0.88220649
5 11 0.18691691
5 12 -0.42736135
----------------------------------------------
EXCITED STATE 3 ENERGY= -75.2256021898 S = 0.0 SPACE SYM = A1
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
4 6 0.91286356
4 8 -0.18523852
4 10 -0.31276702
4 13 0.08819870
5 9 -0.15136497
----------------------------------------------
EXCITED STATE 4 ENERGY= -75.1606368067 S = 0.0 SPACE SYM = B1
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
4 7 -0.92422460
4 11 0.21562762
4 12 -0.31030181
----------------------------------------------
EXCITED STATE 5 ENERGY= -75.1336783080 S = 0.0 SPACE SYM = B2
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
5 6 -0.32165050
5 8 -0.89720256
5 13 0.29184051
5 17 0.06049426
----------------------------------------------
EXCITED STATE 6 ENERGY= -75.1062415162 S = 0.0 SPACE SYM = A1
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
3 7 -0.12154262
3 11 0.05284235
3 12 -0.12028519
4 6 -0.19199818
4 8 -0.36495269
4 10 0.09506218
4 13 0.11930876
5 9 -0.87751863
----------------------------------------------
EXCITED STATE 7 ENERGY= -75.0889085777 S = 0.0 SPACE SYM = A2
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
5 7 -0.43263346
5 12 0.89347043
5 14 -0.09875813
5 18 -0.05384943
----------------------------------------------
EXCITED STATE 8 ENERGY= -75.0887079530 S = 0.0 SPACE SYM = B1
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
3 6 0.90506795
3 8 -0.29244556
3 10 -0.26596390
3 13 0.12032786
4 12 0.08026642
----------------------------------------------
EXCITED STATE 9 ENERGY= -75.0797846279 S = 0.0 SPACE SYM = B2
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
4 9 -0.09233994
5 6 -0.30911719
5 8 0.11747672
5 10 -0.92429956
5 13 0.16037131
----------------------------------------------
EXCITED STATE 10 ENERGY= -75.0641280229 S = 0.0 SPACE SYM = B2
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
4 9 -0.99099779
4 16 -0.06488653
5 10 0.07812141
5 13 -0.08107171
----------------------------------------------
EXCITED STATE 11 ENERGY= -75.0467129480 S = 0.0 SPACE SYM = A1
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
3 7 0.48297732
3 11 -0.12391297
3 12 0.29119713
4 6 -0.14961046
4 8 -0.74384216
4 13 0.15926205
5 9 0.24789122
----------------------------------------------
---------------------------------------------------------------------
CI-SINGLES EXCITATION ENERGIES
STATE HARTREE EV KCAL/MOL CM-1 NM
---------------------------------------------------------------------
1B2 0.3179592043 8.6521 199.5224 69783.98 143.30
1A2 0.3848561953 10.4725 241.5009 84466.17 118.39
1A1 0.3928416338 10.6898 246.5119 86218.77 115.98
1B1 0.4578070170 12.4576 287.2783 100477.03 99.53
1B2 0.4847655156 13.1911 304.1950 106393.73 93.99
1A1 0.5122023074 13.9377 321.4118 112415.41 88.96
1A2 0.5295352460 14.4094 332.2884 116219.55 86.04
1B1 0.5297358707 14.4148 332.4143 116263.58 86.01
1B2 0.5386591957 14.6577 338.0138 118222.03 84.59
1B2 0.5543158007 15.0837 347.8385 121658.26 82.20
1A1 0.5717308757 15.5576 358.7666 125480.42 79.69
-CIS- ENERGY TOOK 0.020 SECONDS
---------------------------------------------------------------------
CIS TRANSITION DIPOLE MOMENTS AND
EXPECTATION VALUES OF DIPOLE MOMENTS
---------------------------------------------------------------------
GROUND STATE (SCF) DIPOLE= 0.000000 0.000000 -2.754594 DEBYE
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -75.6184438236 -75.3004846194
EXCITATION ENERGY = 2.0921E+15 [1/SEC] = 69783.98 [1/CM] = 8.65 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 -0.483552 0.000000 0.483552 E*BOHR
TRANSITION DIPOLE = 0.000000 -1.229077 0.000000 1.229077 DEBYE
OSCILLATOR STRENGTH = 0.049564
EINSTEIN COEFFICIENTS: A= 1.6100E+08 1/SEC; B= 9.4895E+07 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 2
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -75.6184438236 -75.2335876283
EXCITATION ENERGY = 2.5322E+15 [1/SEC] = 84466.17 [1/CM] = 10.47 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 2.4548E-21 1/SEC; B= 8.1593E-22 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 3
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -75.6184438236 -75.2256021898
EXCITATION ENERGY = 2.5848E+15 [1/SEC] = 86218.77 [1/CM] = 10.69 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 -0.684414 0.684414 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 -1.739620 1.739620 DEBYE
OSCILLATOR STRENGTH = 0.122677
EINSTEIN COEFFICIENTS: A= 6.0830E+08 1/SEC; B= 1.9011E+08 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 4
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -75.6184438236 -75.1606368067
EXCITATION ENERGY = 3.0122E+15 [1/SEC] = 100477.03 [1/CM] = 12.46 [EV]
X Y Z NORM
TRANSITION DIPOLE = -0.372507 0.000000 0.000000 0.372507 E*BOHR
TRANSITION DIPOLE = -0.946826 0.000000 0.000000 0.946826 DEBYE
OSCILLATOR STRENGTH = 0.042351
EINSTEIN COEFFICIENTS: A= 2.8520E+08 1/SEC; B= 5.6315E+07 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 5
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -75.6184438236 -75.1336783080
EXCITATION ENERGY = 3.1896E+15 [1/SEC] = 106393.73 [1/CM] = 13.19 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.147679 0.000000 0.147679 E*BOHR
TRANSITION DIPOLE = 0.000000 0.375365 0.000000 0.375365 DEBYE
OSCILLATOR STRENGTH = 0.007048
EINSTEIN COEFFICIENTS: A= 5.3218E+07 1/SEC; B= 8.8510E+06 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 6
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -75.6184438236 -75.1062415162
EXCITATION ENERGY = 3.3701E+15 [1/SEC] = 112415.41 [1/CM] = 13.94 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 -0.022352 0.022352 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 -0.056814 0.056814 DEBYE
OSCILLATOR STRENGTH = 0.000171
EINSTEIN COEFFICIENTS: A= 1.4381E+06 1/SEC; B= 2.0277E+05 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 7
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -75.6184438236 -75.0889085777
EXCITATION ENERGY = 3.4842E+15 [1/SEC] = 116219.55 [1/CM] = 14.41 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 1.4845E-16 1/SEC; B= 1.8941E-17 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 8
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -75.6184438236 -75.0887079530
EXCITATION ENERGY = 3.4855E+15 [1/SEC] = 116263.58 [1/CM] = 14.41 [EV]
X Y Z NORM
TRANSITION DIPOLE = -0.697300 0.000000 0.000000 0.697300 E*BOHR
TRANSITION DIPOLE = -1.772372 0.000000 0.000000 1.772372 DEBYE
OSCILLATOR STRENGTH = 0.171715
EINSTEIN COEFFICIENTS: A= 1.5483E+09 1/SEC; B= 1.9733E+08 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 9
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -75.6184438236 -75.0797846279
EXCITATION ENERGY = 3.5442E+15 [1/SEC] = 118222.03 [1/CM] = 14.66 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 -0.133523 0.000000 0.133523 E*BOHR
TRANSITION DIPOLE = 0.000000 -0.339383 0.000000 0.339383 DEBYE
OSCILLATOR STRENGTH = 0.006402
EINSTEIN COEFFICIENTS: A= 5.9687E+07 1/SEC; B= 7.2355E+06 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 10
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -75.6184438236 -75.0641280229
EXCITATION ENERGY = 3.6472E+15 [1/SEC] = 121658.26 [1/CM] = 15.08 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 -0.025011 0.000000 0.025011 E*BOHR
TRANSITION DIPOLE = 0.000000 -0.063572 0.000000 0.063572 DEBYE
OSCILLATOR STRENGTH = 0.000231
EINSTEIN COEFFICIENTS: A= 2.2822E+06 1/SEC; B= 2.5387E+05 SEC/G
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 11
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -75.6184438236 -75.0467129480
EXCITATION ENERGY = 3.7618E+15 [1/SEC] = 125480.42 [1/CM] = 15.56 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.252469 0.252469 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.641718 0.641718 DEBYE
OSCILLATOR STRENGTH = 0.024295
EINSTEIN COEFFICIENTS: A= 2.5516E+08 1/SEC; B= 2.5869E+07 SEC/G
EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 1
STATE MULTIPLICITY = 1
STATE ENERGY = -75.3004846194
X Y Z NORM
STATE DIPOLE = 0.000000 0.000000 0.612022 0.612022 E*BOHR
STATE DIPOLE = 0.000000 0.000000 1.555617 1.555617 DEBYE
TRANSITION BETWEEN EXCITED STATES 1 AND 2
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.3004846194 -75.2335876283
TRANSITION ENERGY = 4.4016E+14 [1/SEC] = 14682.19 [1/CM] = 1.82 [EV]
X Y Z NORM
TRANSITION DIPOLE = -2.504563 0.000000 0.000000 2.504563 E*BOHR
TRANSITION DIPOLE = -6.366013 0.000000 0.000000 6.366013 DEBYE
OSCILLATOR STRENGTH = 0.279756
EINSTEIN COEFFICIENTS: A= 4.0226E+07 1/SEC; B= 2.5458E+09 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 3
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.3004846194 -75.2256021898
TRANSITION ENERGY = 4.9270E+14 [1/SEC] = 16434.79 [1/CM] = 2.04 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.099789 0.000000 0.099789 E*BOHR
TRANSITION DIPOLE = 0.000000 0.253642 0.000000 0.253642 DEBYE
OSCILLATOR STRENGTH = 0.000497
EINSTEIN COEFFICIENTS: A= 8.9564E+04 1/SEC; B= 4.0413E+06 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 4
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.3004846194 -75.1606368067
TRANSITION ENERGY = 9.2015E+14 [1/SEC] = 30693.05 [1/CM] = 3.81 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 1.4484E-22 1/SEC; B= 1.0033E-21 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 5
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.3004846194 -75.1336783080
TRANSITION ENERGY = 1.0975E+15 [1/SEC] = 36609.75 [1/CM] = 4.54 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 -0.837160 0.837160 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 -2.127866 2.127866 DEBYE
OSCILLATOR STRENGTH = 0.077936
EINSTEIN COEFFICIENTS: A= 6.9676E+07 1/SEC; B= 2.8443E+08 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 6
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.3004846194 -75.1062415162
TRANSITION ENERGY = 1.2781E+15 [1/SEC] = 42631.43 [1/CM] = 5.29 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 1.489668 0.000000 1.489668 E*BOHR
TRANSITION DIPOLE = 0.000000 3.786388 0.000000 3.786388 DEBYE
OSCILLATOR STRENGTH = 0.287365
EINSTEIN COEFFICIENTS: A= 3.4837E+08 1/SEC; B= 9.0061E+08 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 7
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.3004846194 -75.0889085777
TRANSITION ENERGY = 1.3921E+15 [1/SEC] = 46435.57 [1/CM] = 5.76 [EV]
X Y Z NORM
TRANSITION DIPOLE = -0.688192 0.000000 0.000000 0.688192 E*BOHR
TRANSITION DIPOLE = -1.749223 0.000000 0.000000 1.749223 DEBYE
OSCILLATOR STRENGTH = 0.066803
EINSTEIN COEFFICIENTS: A= 9.6083E+07 1/SEC; B= 1.9221E+08 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 8
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.3004846194 -75.0887079530
TRANSITION ENERGY = 1.3934E+15 [1/SEC] = 46479.61 [1/CM] = 5.76 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 9.2775E-18 1/SEC; B= 1.8507E-17 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 9
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.3004846194 -75.0797846279
TRANSITION ENERGY = 1.4521E+15 [1/SEC] = 48438.05 [1/CM] = 6.01 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 1.217206 1.217206 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 3.093853 3.093853 DEBYE
OSCILLATOR STRENGTH = 0.217991
EINSTEIN COEFFICIENTS: A= 3.4116E+08 1/SEC; B= 6.0129E+08 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 10
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.3004846194 -75.0641280229
TRANSITION ENERGY = 1.5552E+15 [1/SEC] = 51874.28 [1/CM] = 6.43 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 -0.097192 0.097192 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 -0.247039 0.247039 DEBYE
OSCILLATOR STRENGTH = 0.001488
EINSTEIN COEFFICIENTS: A= 2.6717E+06 1/SEC; B= 3.8337E+06 SEC/G
TRANSITION BETWEEN EXCITED STATES 1 AND 11
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.3004846194 -75.0467129480
TRANSITION ENERGY = 1.6697E+15 [1/SEC] = 55696.44 [1/CM] = 6.91 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 -0.462713 0.000000 0.462713 E*BOHR
TRANSITION DIPOLE = 0.000000 -1.176107 0.000000 1.176107 DEBYE
OSCILLATOR STRENGTH = 0.036222
EINSTEIN COEFFICIENTS: A= 7.4951E+07 1/SEC; B= 8.6892E+07 SEC/G
EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 2
STATE MULTIPLICITY = 1
STATE ENERGY = -75.2335876283
X Y Z NORM
STATE DIPOLE = 0.000000 0.000000 0.247690 0.247690 E*BOHR
STATE DIPOLE = 0.000000 0.000000 0.629571 0.629571 DEBYE
TRANSITION BETWEEN EXCITED STATES 2 AND 3
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2335876283 -75.2256021898
TRANSITION ENERGY = 5.2542E+13 [1/SEC] = 1752.60 [1/CM] = 0.22 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 5.3243E-26 1/SEC; B= 1.9811E-21 SEC/G
TRANSITION BETWEEN EXCITED STATES 2 AND 4
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2335876283 -75.1606368067
TRANSITION ENERGY = 4.7999E+14 [1/SEC] = 16010.85 [1/CM] = 1.99 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 -0.180514 0.000000 0.180514 E*BOHR
TRANSITION DIPOLE = 0.000000 -0.458824 0.000000 0.458824 DEBYE
OSCILLATOR STRENGTH = 0.001585
EINSTEIN COEFFICIENTS: A= 2.7098E+05 1/SEC; B= 1.3224E+07 SEC/G
TRANSITION BETWEEN EXCITED STATES 2 AND 5
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2335876283 -75.1336783080
TRANSITION ENERGY = 6.5737E+14 [1/SEC] = 21927.56 [1/CM] = 2.72 [EV]
X Y Z NORM
TRANSITION DIPOLE = 1.269077 0.000000 0.000000 1.269077 E*BOHR
TRANSITION DIPOLE = 3.225697 0.000000 0.000000 3.225697 DEBYE
OSCILLATOR STRENGTH = 0.107273
EINSTEIN COEFFICIENTS: A= 3.4405E+07 1/SEC; B= 6.5363E+08 SEC/G
TRANSITION BETWEEN EXCITED STATES 2 AND 6
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2335876283 -75.1062415162
TRANSITION ENERGY = 8.3790E+14 [1/SEC] = 27949.24 [1/CM] = 3.47 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 1.1081E-21 1/SEC; B= 1.0166E-20 SEC/G
TRANSITION BETWEEN EXCITED STATES 2 AND 7
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2335876283 -75.0889085777
TRANSITION ENERGY = 9.5194E+14 [1/SEC] = 31753.38 [1/CM] = 3.94 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 -0.001110 0.001110 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 -0.002821 0.002821 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 7.9907E+01 1/SEC; B= 4.9992E+02 SEC/G
TRANSITION BETWEEN EXCITED STATES 2 AND 8
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2335876283 -75.0887079530
TRANSITION ENERGY = 9.5326E+14 [1/SEC] = 31797.41 [1/CM] = 3.94 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.028266 0.000000 0.028266 E*BOHR
TRANSITION DIPOLE = 0.000000 0.071846 0.000000 0.071846 DEBYE
OSCILLATOR STRENGTH = 0.000077
EINSTEIN COEFFICIENTS: A= 5.2045E+04 1/SEC; B= 3.2426E+05 SEC/G
TRANSITION BETWEEN EXCITED STATES 2 AND 9
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2335876283 -75.0797846279
TRANSITION ENERGY = 1.0120E+15 [1/SEC] = 33755.86 [1/CM] = 4.19 [EV]
X Y Z NORM
TRANSITION DIPOLE = 1.149022 0.000000 0.000000 1.149022 E*BOHR
TRANSITION DIPOLE = 2.920544 0.000000 0.000000 2.920544 DEBYE
OSCILLATOR STRENGTH = 0.135372
EINSTEIN COEFFICIENTS: A= 1.0289E+08 1/SEC; B= 5.3581E+08 SEC/G
TRANSITION BETWEEN EXCITED STATES 2 AND 10
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2335876283 -75.0641280229
TRANSITION ENERGY = 1.1150E+15 [1/SEC] = 37192.08 [1/CM] = 4.61 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.022546 0.000000 0.000000 0.022546 E*BOHR
TRANSITION DIPOLE = 0.057306 0.000000 0.000000 0.057306 DEBYE
OSCILLATOR STRENGTH = 0.000057
EINSTEIN COEFFICIENTS: A= 5.2984E+04 1/SEC; B= 2.0629E+05 SEC/G
TRANSITION BETWEEN EXCITED STATES 2 AND 11
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2335876283 -75.0467129480
TRANSITION ENERGY = 1.2296E+15 [1/SEC] = 41014.25 [1/CM] = 5.09 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 5.5566E-22 1/SEC; B= 1.6132E-21 SEC/G
EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 3
STATE MULTIPLICITY = 1
STATE ENERGY = -75.2256021898
X Y Z NORM
STATE DIPOLE = 0.000000 0.000000 0.540133 0.540133 E*BOHR
STATE DIPOLE = 0.000000 0.000000 1.372891 1.372891 DEBYE
TRANSITION BETWEEN EXCITED STATES 3 AND 4
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2256021898 -75.1606368067
TRANSITION ENERGY = 4.2745E+14 [1/SEC] = 14258.25 [1/CM] = 1.77 [EV]
X Y Z NORM
TRANSITION DIPOLE = -2.666651 0.000000 0.000000 2.666651 E*BOHR
TRANSITION DIPOLE = -6.778003 0.000000 0.000000 6.778003 DEBYE
OSCILLATOR STRENGTH = 0.307980
EINSTEIN COEFFICIENTS: A= 4.1764E+07 1/SEC; B= 2.8860E+09 SEC/G
TRANSITION BETWEEN EXCITED STATES 3 AND 5
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2256021898 -75.1336783080
TRANSITION ENERGY = 6.0483E+14 [1/SEC] = 20174.96 [1/CM] = 2.50 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 -0.105593 0.000000 0.105593 E*BOHR
TRANSITION DIPOLE = 0.000000 -0.268392 0.000000 0.268392 DEBYE
OSCILLATOR STRENGTH = 0.000683
EINSTEIN COEFFICIENTS: A= 1.8551E+05 1/SEC; B= 4.5251E+06 SEC/G
TRANSITION BETWEEN EXCITED STATES 3 AND 6
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2256021898 -75.1062415162
TRANSITION ENERGY = 7.8536E+14 [1/SEC] = 26196.64 [1/CM] = 3.25 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 -0.307497 0.307497 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 -0.781586 0.781586 DEBYE
OSCILLATOR STRENGTH = 0.007524
EINSTEIN COEFFICIENTS: A= 3.4442E+06 1/SEC; B= 3.8374E+07 SEC/G
TRANSITION BETWEEN EXCITED STATES 3 AND 7
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2256021898 -75.0889085777
TRANSITION ENERGY = 8.9940E+14 [1/SEC] = 30000.78 [1/CM] = 3.72 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 1.6689E-19 1/SEC; B= 1.2380E-18 SEC/G
TRANSITION BETWEEN EXCITED STATES 3 AND 8
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2256021898 -75.0887079530
TRANSITION ENERGY = 9.0072E+14 [1/SEC] = 30044.81 [1/CM] = 3.73 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.159549 0.000000 0.000000 0.159549 E*BOHR
TRANSITION DIPOLE = 0.405536 0.000000 0.000000 0.405536 DEBYE
OSCILLATOR STRENGTH = 0.002323
EINSTEIN COEFFICIENTS: A= 1.3988E+06 1/SEC; B= 1.0331E+07 SEC/G
TRANSITION BETWEEN EXCITED STATES 3 AND 9
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2256021898 -75.0797846279
TRANSITION ENERGY = 9.5943E+14 [1/SEC] = 32003.26 [1/CM] = 3.97 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 0.136604 0.000000 0.136604 E*BOHR
TRANSITION DIPOLE = 0.000000 0.347214 0.000000 0.347214 DEBYE
OSCILLATOR STRENGTH = 0.001814
EINSTEIN COEFFICIENTS: A= 1.2393E+06 1/SEC; B= 7.5732E+06 SEC/G
TRANSITION BETWEEN EXCITED STATES 3 AND 10
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2256021898 -75.0641280229
TRANSITION ENERGY = 1.0624E+15 [1/SEC] = 35439.48 [1/CM] = 4.39 [EV]
X Y Z NORM
TRANSITION DIPOLE = 0.000000 1.763883 0.000000 1.763883 E*BOHR
TRANSITION DIPOLE = 0.000000 4.483378 0.000000 4.483378 DEBYE
OSCILLATOR STRENGTH = 0.334928
EINSTEIN COEFFICIENTS: A= 2.8059E+08 1/SEC; B= 1.2627E+09 SEC/G
TRANSITION BETWEEN EXCITED STATES 3 AND 11
STATE MULTIPLICITIES= 1 1
STATE ENERGIES = -75.2256021898 -75.0467129480
TRANSITION ENERGY = 1.1770E+15 [1/SEC] = 39261.65 [1/CM] = ...
[truncated message content] |
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From: Daniel L. <dan...@gm...> - 2014-11-06 16:31:42
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Am Montag, den 03.11.2014, 12:52 -0500 schrieb Karol M. Langner: > Hi guys, > > Python 2.7 is still OK for cclib, we (the devs) are not aware of any issues. Hi Karol, I'd like to point you to https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=733737 and your response for the reasons behind this move. > Also, we just released v1.3 on Friday, which is well tested and a big step forward, > so is there a chance that would make it in before the freeze? I am willing to > help if needed. I do think, that an update of cclib - AFAIK atm only used with gausssian - is unimportant before the freeze as long as we are not going to update gausssian too and IIRC we decided (related to Python 3 but for some reason I currently cannot remember exactly the rationale) to not do this before the Jessie release. HTH and regards, Daniel |
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From: Noel O'B. <bao...@gm...> - 2014-11-05 15:38:23
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FYI - might be to good to get in contact with Felix and see if cclib could help: http://chemical-quantum-images.blogspot.co.uk/2014/11/theodore-10-release.html |
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From: Karol M. L. <kar...@gm...> - 2014-11-03 19:59:19
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On Nov 03 2014, Michael Banck wrote: > On Mon, Nov 03, 2014 at 12:52:16PM -0500, Karol M. Langner wrote: > > Python 2.7 is still OK for cclib, we (the devs) are not aware of any issues. > > Thanks for the info. > > > Also, we just released v1.3 on Friday, which is well tested and a big step forward, > > so is there a chance that would make it in before the freeze? I am willing to > > help if needed. > > Unfortunately, the cut-off for making it in was 8 days ago, it won't > make it in testing in time anymore now. :( I see. In any case, it would still be great to see the new version in Debian eventually. - Karol -- written by Karol M. Langner Mon Nov 3 14:57:24 EST 2014 |
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From: Michael B. <mb...@de...> - 2014-11-03 18:29:09
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On Mon, Nov 03, 2014 at 12:52:16PM -0500, Karol M. Langner wrote: > Python 2.7 is still OK for cclib, we (the devs) are not aware of any issues. Thanks for the info. > Also, we just released v1.3 on Friday, which is well tested and a big step forward, > so is there a chance that would make it in before the freeze? I am willing to > help if needed. Unfortunately, the cut-off for making it in was 8 days ago, it won't make it in testing in time anymore now. :( Michael |
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From: Karol M. L. <kar...@gm...> - 2014-11-03 17:52:35
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Hi guys, Python 2.7 is still OK for cclib, we (the devs) are not aware of any issues. Also, we just released v1.3 on Friday, which is well tested and a big step forward, so is there a chance that would make it in before the freeze? I am willing to help if needed. Karol P.S. CCing to cclib-dev, too. On Oct 26 2014, Michael Banck wrote: > Hi Daniel, > > On Tue, Sep 23, 2014 at 08:06:23AM +0000, dle...@al... wrote: > > Log: > > As cclib 1.2 and above is intended for Python3 only, this should not go to > > Unstable so short before the freeze. > > I saw this now when I had a look at gausssum/cclib. The cclib github > page says this (https://github.com/cclib/cclib/releases/tag/v1.2): > > * Transition to Python 3 (Python 2.7 will still work) > > So apparently this should still work with python2.7, or did you issues > while testing? > > > Michael > > _______________________________________________ > Debichem-devel mailing list > Deb...@li... > http://lists.alioth.debian.org/cgi-bin/mailman/listinfo/debichem-devel -- written by Karol M. Langner Mon Nov 3 12:49:43 EST 2014 |
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From: Noel O'B. <bao...@gm...> - 2014-10-19 21:06:37
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Sorry for the delay. It works now for me - when I click on the download link on Windows, it downloads the 1.2 version. - Noel On 16 September 2014 13:31, Karol Langner <kar...@gm...> wrote: > We probably already announced this on the mailing list before. This was sent > out after I added a news item on the Sourceforge website, to make things > clear. I also added a note on the main page and udpated the project website > in the metdata. I will also add some kind of banner on the wiki redirecting > to the current docs, until we decide whether to keep the old wiki oneline or > not. I think the new docs are quite stable by now. > > There have still been quite a few downloads of the 1.1 version in the past > weeks, so I also uploaded the 1.2b and 1.2 files from github. Hopefully > people will switch. That is not a big hassle (I think SF actually provide a > way to import those files automatically). But we should also mark 1.2 as the > newest release so the download buttons are updated, but I cannot figure out > how to do that. Help, Noel? > > - Karol > > On Tue, Sep 16, 2014 at 8:04 AM, Karol M. Langner <la...@us...> > wrote: >> >> Starting from version 1.2, cclib has moved active development to github. >> Please visit https://github.com/cclib/cclib to see the latest developments >> and to download the latest source code. >> >> For more information about cclib, visit the online documentation at >> http://cclib.github.io/. >> >> ________________________________ >> >> Sent from sourceforge.net because you indicated interest in >> https://sourceforge.net/p/cclib/news/2014/09/cclib-has-moved-to-github/ >> >> To unsubscribe from further messages, please visit >> https://sourceforge.net/auth/subscriptions/ > > |
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From: Karol L. <kar...@gm...> - 2014-09-16 12:31:49
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We probably already announced this on the mailing list before. This was sent out after I added a news item on the Sourceforge website, to make things clear. I also added a note on the main page and udpated the project website in the metdata. I will also add some kind of banner on the wiki redirecting to the current docs, until we decide whether to keep the old wiki oneline or not. I think the new docs are quite stable by now. There have still been quite a few downloads of the 1.1 version in the past weeks, so I also uploaded the 1.2b and 1.2 files from github. Hopefully people will switch. That is not a big hassle (I think SF actually provide a way to import those files automatically). But we should also mark 1.2 as the newest release so the download buttons are updated, but I cannot figure out how to do that. Help, Noel? - Karol On Tue, Sep 16, 2014 at 8:04 AM, Karol M. Langner <la...@us...> wrote: > Starting from version 1.2, cclib has moved active development to github. > Please visit https://github.com/cclib/cclib to see the latest > developments and to download the latest source code. > > For more information about cclib, visit the online documentation at > http://cclib.github.io/. > ------------------------------ > > Sent from sourceforge.net because you indicated interest in > https://sourceforge.net/p/cclib/news/2014/09/cclib-has-moved-to-github/ > > To unsubscribe from further messages, please visit > https://sourceforge.net/auth/subscriptions/ > |
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From: Karol L. <kar...@gm...> - 2014-09-16 11:52:05
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Hi guys, I think it's time to lower the visibility of the old wiki on Sourceforge. We could completely hide it (keep the contents but disable it in the admin panel), or add a notice that the content is outdated. What are your preferences? Karol |
17 messages has been excluded from this view by a project administrator.
