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From: Noel O'B. <bao...@gm...> - 2018-10-23 20:25:08
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Hi there, I will be closing down this mailing list soon as I am no longer prepared to spend time moderating the list. In future, any problems should be reported on GitHub at https://github.com/baoilleach/gausssum/issues. This will also make it easier for me to track and respond to problems. I will be migrating some existing bug reports over from SourceForge to GitHub in the next while. Regards, - Noel |
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From: Noel O'B. <bao...@gm...> - 2016-02-16 22:20:04
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Hello everyone, GaussSum 3.0.1 is now available. I actually made the release several months ago, but unfortunately didn't get around to updating the website. The files are at https://sourceforge.net/projects/gausssum/files/gausssum3/GaussSum%203.0.1/ and install instructions are in the usual place: http://gausssum.sourceforge.net/DocBook/ch01.html Release Notes for Version 3.0.1: * Update in parsing library (to cclib 1.3.1+) adding support for several additional computational chemistry packages * Avoid use of deprecated "oldnumeric" numpy module (Clyde Fare, Erlendur Jónsson) * Correct name of output folder to gausssum3 (Angelo Rossi) * Correct the size of the About box (Daniel Liedert) Regards, Noel |
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From: Noel O'B. <bao...@gm...> - 2013-11-16 14:17:50
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Hello everyone, I've just made a release of GaussSum 3.0. The files are at https://sourceforge.net/projects/gausssum/files/gausssum3/GaussSum%203.0/ and install instructions are in the usual place: http://gausssum.sourceforge.net/DocBook/ch01.html This release has no new functionality (sorry!) apart from updates to the parser. The main reason for this new 3.0 release is that the codebase has been modernised so that GaussSum will continue to work in future. Specifically, GaussSum is now a Python 3 application, and it uses Python's Matplotlib for all graphs instead of Gnuplot. Also the dependency on Python Imaging Library has been removed. Unfortunately, because of the move to Python 3, Linux users that are not on fairly recent distributions may not find either python3-numpy or python3-matplotlib in their package manager. If this is the case, you'll either have to update your distro or try compiling them yourself. The Windows release is now a self-installing .msi courtesy of Python's cx_Freeze. Regards, Noel |
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From: Noel O'B. <bao...@gm...> - 2013-10-06 18:38:20
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Hello everyone, I've just made a release of GaussSum 3.0 beta and I'd appreciate feedback on whether it works fine for people before I release a 3.0 final version. The files are at https://sourceforge.net/projects/gausssum/files/gausssum3/GaussSum%203.0b/ This release has no new functionality (sorry!) but contains changes to modernise the code base so that GaussSum will continue to work in future. Specifically, GaussSum is now a Python 3 application, and it uses Python's Matplotlib for all graphs instead of Gnuplot. Also the dependency on Python Imaging Library has been removed. Unfortunately, because of the move to Python 3, Linux users that are not on fairly recent distributions may not find either python3-numpy or python3-matplotlib in their package manager. If this is the case, you'll either have to update your distro or try compiling them yourself. The Windows release is now a self-installing .msi courtesy of Python's cx_Freeze. So let me know if you have any problems. Note I haven't yet finished updating the html documentation so no need to report any errors there. Regards, Noel |
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From: Noel O'B. <bao...@gm...> - 2013-03-11 21:43:00
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I've just released a patched version of GaussSum, 2.2.6.1, that address a minor but severe problem for new users - gnuplot cannot be found! If you already have 2.2.6 and it's working fine, there's no need to upgrade. - Noel On 21 February 2013 20:03, Noel O'Boyle <bao...@gm...> wrote: > Hello all, > > GaussSum 2.2.6 is now available for download from http://gausssum.sf.net. > > Release notes for GaussSum 2.2.6: > - The parsing library, cclib, has been updated to cclib 1.1. > - A patch from Thomas Pijper was integrated to enable calculation of > Raman intensities (from Raman activity). > - Support has been added for calculating charge density changes for > unrestricted calculations (requested by Phil Schauer). > - Blank lines in Groups.txt are now ignored. > > Please let me know if there are any problems. > > As always, a big thank you to everyone who has cited the > GaussSum/cclib paper. I really appreciate this. I did a recent > analysis of some of the citations on my blog which some of you might > find amusing: > http://baoilleach.blogspot.co.uk/2012/10/old-software-never-dies-it-just.html > > Regards, > Noel |
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From: Noel O'B. <bao...@gm...> - 2013-02-21 20:03:28
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Hello all, GaussSum 2.2.6 is now available for download from http://gausssum.sf.net. Release notes for GaussSum 2.2.6: - The parsing library, cclib, has been updated to cclib 1.1. - A patch from Thomas Pijper was integrated to enable calculation of Raman intensities (from Raman activity). - Support has been added for calculating charge density changes for unrestricted calculations (requested by Phil Schauer). - Blank lines in Groups.txt are now ignored. Please let me know if there are any problems. As always, a big thank you to everyone who has cited the GaussSum/cclib paper. I really appreciate this. I did a recent analysis of some of the citations on my blog which some of you might find amusing: http://baoilleach.blogspot.co.uk/2012/10/old-software-never-dies-it-just.html Regards, Noel |
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From: Karol M. L. <kar...@gm...> - 2011-10-14 14:10:27
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Hi Noel, I don't know enough about PBC calculations to help you here, but are similar outputs available for the other programs we support? Do you plan on creating some attribute for this? Best, Karol On Oct 12 2011, Noel O'Boyle wrote: > Hey there, > > A GaussSum user was asking me about extracting the orbitals at > k-points in PBC calculations. Any of you familiar with these types of > calculations? I'd like to add support but I am a bit confused by the > data in the output file and need some advice. > > For example, there are several k-points, each with different > associated orbitals. However the pop analysis just writes out the > orbitals for the 0 0 0 k-point. Should GaussSum just plot these > orbitals, or should it try to plot all of the k-point orbitals? > > - Noel -- written by Karol M. Langner Fri Oct 14 16:09:15 CEST 2011 |
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From: Noel O'B. <bao...@gm...> - 2011-10-12 14:02:22
|
Hey there, A GaussSum user was asking me about extracting the orbitals at k-points in PBC calculations. Any of you familiar with these types of calculations? I'd like to add support but I am a bit confused by the data in the output file and need some advice. For example, there are several k-points, each with different associated orbitals. However the pop analysis just writes out the orbitals for the 0 0 0 k-point. Should GaussSum just plot these orbitals, or should it try to plot all of the k-point orbitals? - Noel |
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From: Noel O'B. <bao...@gm...> - 2011-01-24 13:49:27
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Hello all, First of all a big thank you to everyone who has cited the GaussSum/cclib paper. It was the 2nd most cited paper in J Comp Chem in 2009 (http://onlinelibrary.wiley.com/journal/10.1002/%28ISSN%291096-987X/homepage/MostCited.html). I really appreciate this. Next, I've just released GaussSum 2.2.5. Release Notes for Version 2.2.5: - Parser updated to cclib r923 (Ben Stein, Marius Retegan). - Removed minus signs in output for TD-DFT (previously these indicated the sign of the contribution). - Corrected equation used for circular dichroism to match that from Stephens and Harada (see circular dichroism docs for ref). Thanks to Li-She Gan for identifying this problem and pointing me to this paper. Please let me know if there are any problems. Regards, Noel |
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From: Noel O'B. <bao...@gm...> - 2011-01-10 14:43:35
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Hello all, Ever since the first release of GaussSum, the output for TD-DFT calculations has included the sign of the contributions in the log file. For example, at http://gausssum.sourceforge.net/Example/index.html we have the following: No. Major contribs Minor contribs C6H4 C=C 1 H-1->L (47%), H->L (-15%), H->L+1 (36%) 76-->71 (-5) 24-->29 (5) The -15% is really just 15%. The minus sign simply indicates the sign of the contribution in the log file. I'm thinking about getting rid of these minus signs. Does anyone use them? Is there any reason to keep them? Will anyone miss them? (Please reply off-list) Regards, Noel |
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From: Noel O'B. <bao...@gm...> - 2010-08-07 17:49:56
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Hi there, GaussSum 2.2.4 is now available from the usual place (http://gausssum.sf.net). I've updated the parsers. - Noel |
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From: Noel O'B. <bao...@gm...> - 2010-03-04 20:05:48
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Hi Glenna, I don't have access to Gaussian from home. Could you simply test it yourself with the latest version of GaussSum and send it to me if it doesn't work? - Noel On 4 March 2010 11:35, Tong Glenna <gle...@ya...> wrote: > Hi! Noel, > > Could you please try this test calc and tell me if it is possible to creat > DOS from PBC calculations? > > Thanks > Glenna > > --- *2010年3月4日 星期四，Noel O'Boyle <bao...@gm...>* 寫道﹕ > > > 寄件人: Noel O'Boyle <bao...@gm...> > 主題: Re: [Gausssum-users] DOS > > 收件人: gau...@li... > 副本(CC): "Tong Glenna" <gle...@ya...> > 日期: 2010年3月4日,星期四,下午5:15 > > > As far as I know. If not, please send me a zipped up test file (preferably > as small as possible). > > - Noel > > On 4 March 2010 08:58, Tong Glenna <gle...@ya...<http://hk.mc191.mail.yahoo.com/mc/compose?to=gle...@ya...> > > wrote: > >> Hi! Noel, >> >> Is it possible to obtain DOS from PBC calculations in G03? >> >> Glenna >> >> --- *2010年3月1日 星期一，Noel O'Boyle <bao...@gm...<http://hk.mc191.mail.yahoo.com/mc/compose?to=bao...@gm...> >> >* 寫道﹕ >> >> >> 寄件人: Noel O'Boyle <bao...@gm...<http://hk.mc191.mail.yahoo.com/mc/compose?to=bao...@gm...> >> > >> 主題: [Gausssum-users] GaussSum 2.2.3 >> 收件人: gau...@li...<http://hk.mc191.mail.yahoo.com/mc/compose?to=gau...@li...> >> 日期: 2010年3月1日,星期一,上午5:22 >> >> Hello all, >> >> I've just released an update to GaussSum that fixes a serious bug in >> the generation of the Electron Density Difference Map. Thanks to Carlo >> Nervi and Carlos Silva Lopez for almost simultaneously reporting this. >> >> - Noel >> >> >> ------------------------------------------------------------------------------ >> Download Intel(R) Parallel Studio Eval >> Try the new software tools for yourself. Speed compiling, find bugs >> proactively, and fine-tune applications for parallel performance. >> See why Intel Parallel Studio got high marks during beta. >> http://p.sf.net/sfu/intel-sw-dev >> _______________________________________________ >> Gausssum-users mailing list >> Gau...@li...<http://hk.mc191.mail.yahoo.com/mc/compose?to=Gau...@li...> >> https://lists.sourceforge.net/lists/listinfo/gausssum-users >> >> >> >> >> ------------------------------------------------------------------------------ >> Download Intel(R) Parallel Studio Eval >> Try the new software tools for yourself. Speed compiling, find bugs >> proactively, and fine-tune applications for parallel performance. >> See why Intel Parallel Studio got high marks during beta. >> http://p.sf.net/sfu/intel-sw-dev >> _______________________________________________ >> Gausssum-users mailing list >> Gau...@li...<http://hk.mc191.mail.yahoo.com/mc/compose?to=Gau...@li...> >> https://lists.sourceforge.net/lists/listinfo/gausssum-users >> >> > > -----內含下列附件----- > > > > ------------------------------------------------------------------------------ > Download Intel(R) Parallel Studio Eval > Try the new software tools for yourself. Speed compiling, find bugs > proactively, and fine-tune applications for parallel performance. > See why Intel Parallel Studio got high marks during beta. > http://p.sf.net/sfu/intel-sw-dev > > -----內含下列附件----- > > > _______________________________________________ > Gausssum-users mailing list > Gau...@li...<http://hk.mc191.mail.yahoo.com/mc/compose?to=Gau...@li...> > https://lists.sourceforge.net/lists/listinfo/gausssum-users > > > > > ------------------------------------------------------------------------------ > Download Intel(R) Parallel Studio Eval > Try the new software tools for yourself. Speed compiling, find bugs > proactively, and fine-tune applications for parallel performance. > See why Intel Parallel Studio got high marks during beta. > http://p.sf.net/sfu/intel-sw-dev > _______________________________________________ > Gausssum-users mailing list > Gau...@li... > https://lists.sourceforge.net/lists/listinfo/gausssum-users > > |
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From: Noel O'B. <bao...@gm...> - 2010-03-04 09:16:06
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As far as I know. If not, please send me a zipped up test file (preferably as small as possible). - Noel On 4 March 2010 08:58, Tong Glenna <gle...@ya...> wrote: > Hi! Noel, > > Is it possible to obtain DOS from PBC calculations in G03? > > Glenna > > --- *2010年3月1日 星期一，Noel O'Boyle <bao...@gm...>* 寫道﹕ > > > 寄件人: Noel O'Boyle <bao...@gm...> > 主題: [Gausssum-users] GaussSum 2.2.3 > 收件人: gau...@li... > 日期: 2010年3月1日,星期一,上午5:22 > > Hello all, > > I've just released an update to GaussSum that fixes a serious bug in > the generation of the Electron Density Difference Map. Thanks to Carlo > Nervi and Carlos Silva Lopez for almost simultaneously reporting this. > > - Noel > > > ------------------------------------------------------------------------------ > Download Intel(R) Parallel Studio Eval > Try the new software tools for yourself. Speed compiling, find bugs > proactively, and fine-tune applications for parallel performance. > See why Intel Parallel Studio got high marks during beta. > http://p.sf.net/sfu/intel-sw-dev > _______________________________________________ > Gausssum-users mailing list > Gau...@li...<http://hk.mc191.mail.yahoo.com/mc/compose?to=Gau...@li...> > https://lists.sourceforge.net/lists/listinfo/gausssum-users > > > > > ------------------------------------------------------------------------------ > Download Intel(R) Parallel Studio Eval > Try the new software tools for yourself. Speed compiling, find bugs > proactively, and fine-tune applications for parallel performance. > See why Intel Parallel Studio got high marks during beta. > http://p.sf.net/sfu/intel-sw-dev > _______________________________________________ > Gausssum-users mailing list > Gau...@li... > https://lists.sourceforge.net/lists/listinfo/gausssum-users > > |
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From: Tong G. <gle...@ya...> - 2010-03-04 09:11:32
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Hi! Noel, Is it possible to obtain DOS from PBC calculations in G03? Glenna --- 2010年3月1日 星期一，Noel O'Boyle <bao...@gm...> 寫道﹕ 寄件人: Noel O'Boyle <bao...@gm...> 主題: [Gausssum-users] GaussSum 2.2.3 收件人: gau...@li... 日期: 2010年3月1日,星期一,上午5:22 Hello all, I've just released an update to GaussSum that fixes a serious bug in the generation of the Electron Density Difference Map. Thanks to Carlo Nervi and Carlos Silva Lopez for almost simultaneously reporting this. - Noel ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Gausssum-users mailing list Gau...@li... https://lists.sourceforge.net/lists/listinfo/gausssum-users |
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From: Noel O'B. <bao...@gm...> - 2010-02-28 21:22:12
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Hello all, I've just released an update to GaussSum that fixes a serious bug in the generation of the Electron Density Difference Map. Thanks to Carlo Nervi and Carlos Silva Lopez for almost simultaneously reporting this. - Noel |
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From: Noel O'B. <bao...@gm...> - 2009-11-03 15:19:32
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Hello all, It's been a while since the last release but GaussSum 2.2.0 is now available from the usual place at http://gausssum.sf.net. (Let me know if it doesn't work!) The main improvements from a user's point of view are that the parser has been updated (seems to work fine with Gaussian 09), and I've brought back support for the much-loved EDDM (electron density difference map). The EDDM only works with Gaussian, and may have some rough edges, so please let me know if you have any problems. Thank you for your continued support in citing GaussSum. This really is very important to me in securing funding, and encourages me to continue to develop and maintain GaussSum. All the best, Noel |
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From: Noel O'B. <bao...@gm...> - 2009-05-19 15:58:46
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Dear GaussSum users, Announcing the release of GaussSum 2.1.6, which is available from: http://gausssum.sf..net The following change has been made: Can now handle unrestricted TD-DFT calculations correctly (previously there were errors in the contribution descriptions in UVData.txt). Please support GaussSum by citing the GaussSum paper: N. M. O'Boyle, A. L. Tenderholt and K. M. Langner. J. Comp. Chem., 2008, 29, 839-845. Have fun! Noel |
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From: Noel O'B. <bao...@gm...> - 2009-02-25 23:41:08
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Dear GaussSum users, Announcing the release of GaussSum 2.1.5, which is available from: http://gausssum.sf..net The following changes have been made: (1) Updated cclib to cclib 0.9+ (r840). (2) Fixed problem reparsing GeoOpts. (3) Fixed problem with exe on Windows with default Gnuplot and Docs locations. (4) Updated list of citations in the docs. (5) Fixed problem reading output files in directories with non-ASCII characters. Please support GaussSum by citing the GaussSum paper: N. M. O'Boyle, A. L. Tenderholt and K. M. Langner. J. Comp. Chem., 2008, 29, 839-845. Have fun! Noel |
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From: Noel O'B. <bao...@gm...> - 2008-02-26 20:12:45
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I've been invited to give a talk about cclib and GaussSum among other topics at the meeting described below, so if you can make it be sure to say hello. Noel ---------- Forwarded message ---------- From: Jens Thomas <j.m...@dl...> Date: 26 Feb 2008 11:09 Subject: CCP1 Meeting - Molecular Modelling: Tools, GUIs and Visualisation To: Openbabel-discuss List <ope...@li...> Molecular Modelling: Tools, GUIs and Visualisation 11th - 13th March 2008 This is to announce a CCP1 meeting looking at graphical interfaces, visualisation and tools for molecular modelling in general, but with the focus towards electronic structure. There are a large number of graphical interfaces and associated tools for working with electronic structure and molecular mechanics/dynamics codes in use in the computational chemistry community today. Many of these tools do similar jobs, but all have their own specialities, strengths and weaknesses. The aim of this meeting is to bring together the developers and users of these tools to: - raise awareness of the existing software tools and capabilities. - allow users to give the developers feedback on what is needed and which areas are not being sufficiently covered. - explore novel ways of visualising molecular data and other tasks. - provide an opportunity to discuss collaborations. We already have speakers confirmed from projects including OpenBabel, Avogadro, Molekel, Molpro, cclib, GaussSum, The CCP1GUI, GAMESS, and GAMESS-UK. The meeting will be held at the Holiday Inn in Runcorn, Cheshire, from 11th-13th March (starting after lunch on the 11th and running through to lunch on the 13th). The afternoon of the 13th will be reserved for developers to run tutorials/practicals at Daresbury Laboratory. We still have some slots available for speakers, so if you are a code developer or user, and would be interested in speaking, then please contact: j.m...@dl... For registration information, please visit the meeting webpage at: http://www.ccp1.ac.uk/chemtoolsmeet We look forward to seeing you in March! -- =================================================================== Jens Thomas, email: j.m...@dl... STFC Daresbury Lab, tel: +44-1925-603849 Warrington, fax: +44-1925-603634 WA4 4AD, UK. http: http://www.cse.scitech.ac.uk =================================================================== ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ OpenBabel-discuss mailing list Ope...@li... https://lists.sourceforge.net/lists/listinfo/openbabel-discuss |
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From: Noel O'B. <bao...@gm...> - 2007-08-27 14:02:20
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Dear GaussSum users, Announcing the release of GaussSum 2.1.2, which is available from: http://gausssum.sf..net Release Notes for Version 2.1.2: Bugfix for off-by-one error in orbital names in major and minor contributions in UVData.txt. Release Notes for Version 2.1.1: Updated the code to save results to gausssum2.1 subfolder, along with some minor documentation fixes Thanks especially to Tong Glenna for reporting these problems. Have fun! Noel |
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From: Noel O'B. <bao...@gm...> - 2007-02-26 09:59:48
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Announcing the release of GaussSum 2.0.4, which is available from: http://gausssum.sf..net This is a bug fix release which allows GAMESS frequency calculations containing imaginary frequencies to be dealt with correctly (they previously failed on opening). The previous release, 2.0.3, was not announced due to problems with our hosting site, SourceForge. This was also a bug fix release which allowed GaussSum to handle frequency calculations where the frequencies did not have associated symmetries. Thanks to Dr. Charles Bradshaw for identifying both these bugs. Have fun! Noel |
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From: Noel O'B. <bao...@gm...> - 2007-01-25 12:05:49
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Announcing the release of GaussSum 2.0.2, which is available from: http://gausssum.sf..net This is a bug fix release which corrects the calculation of the COOP for unrestricted calculations. Previously, only the alpha orbitals were used in this calculation. Thanks to Juan Sotelo-Campos for pointing this out. Noel |
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From: Noel O'B. <bao...@gm...> - 2006-12-20 10:24:25
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Hello Juan,
Can you send me (not this list) a copy of log files and the groups.txt
you used to create these images?
I should say that I'll probably be unable to sort out this problem (if
so it is) until after Christmas.
Regards,
Noel
On 20/12/06, Juan A Sotelo-Campos <Jua...@ch...> wrote:
> Noel:
> The Crystal orbital overlap population (COOP) in GaussSum is done only for the alpha-orbitals, not for the beta-orbitals (see included figures). Which components of GaussSum need to be changed to get the COOP for beta orbitals as well?
>
> Thank you for your help,
> Merry Christmas and happy and fruitful year 2007
>
> juan sotelo
>
>
> -----Original Message-----
> From: "Noel O'Boyle" <bao...@gm...>
> To: gau...@li..., gau...@li...
> Date: Tue, 24 Oct 2006 12:54:23 +0100
> Subject: [Gausssum-users] ANN: GaussSum 2.0 final
>
> GaussSum 2.0 is now available from http://gausssum.sf.net.
>
> Release Notes for Version 2.0: (main differences compared to GaussSum 1.0)
>
> * This is the first release of GaussSum that uses cclib
> (http://cclib.sf.net) to parse output files.
> * Calculation of the DOS and COOP uses matrix algebra now,
> and is almost instant.
> * Images can now be saved as .png files.
> * Groups can be described in terms of atomic orbitals now
> (and not just atoms). Note that there is a new format for groups.txt.
>
> The main difference between 2.0rc2 and this final release is that a
> bug related to viewing the results of frequency calculations has been
> fixed.
>
> Please note that I will no longer be supporting GaussSum 1.0 in terms
> of bug fixes/new features.
>
> Have fun,
> Noel
>
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From: Juan A Sotelo-C. <Jua...@ch...> - 2006-12-20 00:41:29
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Noel: The Crystal orbital overlap population (COOP) in GaussSum is done only for = the alpha-orbitals, not for the beta-orbitals (see included figures). Wh= ich components of GaussSum need to be changed to get the COOP for beta or= bitals as well? Thank you for your help, Merry Christmas and happy and fruitful year 2007 juan sotelo =20 -----Original Message----- From: "Noel O'Boyle" <bao...@gm...> To: gau...@li..., gau...@li...urceforge.= net Date: Tue, 24 Oct 2006 12:54:23 +0100 Subject: [Gausssum-users] ANN: GaussSum 2.0 final GaussSum 2.0 is now available from http://gausssum.sf.net. Release Notes for Version 2.0: (main differences compared to GaussSum 1.0) * This is the first release of GaussSum that uses cclib (http://cclib.sf.net) to parse output files. * Calculation of the DOS and COOP uses matrix algebra now, and is almost instant. * Images can now be saved as .png files. * Groups can be described in terms of atomic orbitals now (and not just atoms). Note that there is a new format for groups.txt. The main difference between 2.0rc2 and this final release is that a bug related to viewing the results of frequency calculations has been fixed. Please note that I will no longer be supporting GaussSum 1.0 in terms of bug fixes/new features. Have fun, Noel ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easi= er Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=3Dlnk&kid=3D120709&bid=3D263057&dat=3D1= 21642 _______________________________________________ Gausssum-users mailing list Gau...@li... https://lists.sourceforge.net/lists/listinfo/gausssum-users |
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From: Noel O'B. <bao...@gm...> - 2006-12-04 09:23:00
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Cher Godefroid, Hope everything is going well for you. Sounds interesting, but I'm afraid I've never heard of it before. Certainly it seems like a more serious method than that GaussSum 1.0 currently uses to calculate the change in electron density associated with a particular transition. Since I don't know anything about this, I'm afraid I can't really help, but you're welcome to ask me any questions. I should point out that I no longer do computational chemistry - for the last two years I've been working in cheminformatics. I only keep GaussSum going because there are many users who seem to like it. Regards, Noel On 04/12/06, Godefroid Gahungu <gga...@ya...> wrote: > Hello Dr. Noel, > > Ca va? > > Hope that everything is still ok in your life! > I haven`t disturbed you for a long time. I would like an assistance from > once again. The actual problem is about what they call "Collective > Electronic Oscillator" precedure. I would like to > apply the CEO procedure to compute the linear-absorption spectra and the > relevant transition density matrices that constitute the electronic norma= l > modes which connect the optical response with the underlying electronic > motions. It seems that this can be done through a combination of INDO/S > Hamiltonian and Hartree-Fock ground state density matrices. Please, would > you like to assist me in that way? > > Thanks ahead for your help. > > Yours sincerely, > Godefroid > > ________________________________ > D=E9couvrez une nouvelle fa=E7on d'obtenir des r=E9ponses =E0 toutes vos= questions > ! Profitez des connaissances, des opinions et des exp=E9riences des > internautes sur Yahoo! Questions/R=E9ponses. > > > ------------------------------------------------------------------------- > Take Surveys. Earn Cash. Influence the Future of IT > Join SourceForge.net's Techsay panel and you'll get the chance to share y= our > opinions on IT & business topics through brief surveys - and earn cash > http://www.techsay.com/default.php?page=3Djoin.php&p=3Dsourceforge&CID=3D= DEVDEV > > _______________________________________________ > Gausssum-users mailing list > Gau...@li... > https://lists.sourceforge.net/lists/listinfo/gausssum-users > > > |
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