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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...> - 2009-08-21 08:31:22
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2009/8/18 Jonas Baltrusaitis <jas...@ya...>: > I must say I was absolutely shocked when I found gaussum. I've been looking for something similar for several years now. It's quite incredible If you have any suggestions how to better advertise, let me hear. > I decided to bypass feature request and write directly to the devel > > I would like to ask to implement Turbomole support. I would be glad to contribute output files That would be great. The real place for this development is over at cclib.sf.net, which handles the parsing. Why not get over to cclib and introduce yourself? If interested in writing some code, even better :-) > Another thing: if excited states can be done, why not add CD spectra? > > thanks > > JOnas > > > > > ------------------------------------------------------------------------------ > Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day > trial. Simplify your report design, integration and deployment - and focus on > what you do best, core application coding. Discover what's new with > Crystal Reports now. http://p.sf.net/sfu/bobj-july > _______________________________________________ > Gausssum-devel mailing list > Gau...@li... > https://lists.sourceforge.net/lists/listinfo/gausssum-devel > |
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From: Jonas B. <jas...@ya...> - 2009-08-18 05:26:41
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I take that back, CD is implemented, it's even better --- On Mon, 8/17/09, Jonas Baltrusaitis <jas...@ya...> wrote: > From: Jonas Baltrusaitis <jas...@ya...> > Subject: [Gausssum-devel] Turbomole and CD spectra > To: gau...@li... > Date: Monday, August 17, 2009, 10:20 PM > I must say I was absolutely shocked > when I found gaussum. I've been looking for something > similar for several years now. It's quite incredible > > I decided to bypass feature request and write directly to > the devel > > I would like to ask to implement Turbomole support. I would > be glad to contribute output files > > Another thing: if excited states can be done, why not add > CD spectra? > > thanks > > JOnas > > > > > ------------------------------------------------------------------------------ > Let Crystal Reports handle the reporting - Free Crystal > Reports 2008 30-Day > trial. Simplify your report design, integration and > deployment - and focus on > what you do best, core application coding. Discover what's > new with > Crystal Reports now. http://p.sf.net/sfu/bobj-july > _______________________________________________ > Gausssum-devel mailing list > Gau...@li... > https://lists.sourceforge.net/lists/listinfo/gausssum-devel > |
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From: Jonas B. <jas...@ya...> - 2009-08-18 05:20:38
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I must say I was absolutely shocked when I found gaussum. I've been looking for something similar for several years now. It's quite incredible
I decided to bypass feature request and write directly to the devel
I would like to ask to implement Turbomole support. I would be glad to contribute output files
Another thing: if excited states can be done, why not add CD spectra?
thanks
JOnas
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From: Noel O'B. <bao...@gm...> - 2008-05-30 10:56:26
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I'm afraid that I no longer add functionality to GaussSum, I just maintain it at the current level. The sort of thing you suggest can easily be done in Python, a very easy to learn programming language (hint, hint :-) ). Noel 2008/5/29 McLean, Tracey Maree <T.M...@ma...>: > Hi Noel, > > I have recently installed GaussSum. Im wondering if its possible to get GaussSum to extract the depolarization numbers for Raman frequency calculations from the Gaussian output? > > Cheers, > > Tracey McLean > > |
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From: Blake, J. <Jim...@ar...> - 2008-02-14 16:56:39
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Thanks for looking into this Noel, I appreciate your efforts. You can consider that file to be in the public domain. It was just a quick test, and the geometry of that compound is not "converged", but should be fine for debugging. This file was generated with the latest version of GAMESS that is available from Professor Gordon. Our interest in pursing the TD-DFT is for verifying the absolute stereochemistry of various compounds. Coupled with CD spectra, and NMR techniques, the TD-DFT calculations are very valuable. Thanks for all your efforts with this program. It works great. Jim -----Original Message----- From: Noel O'Boyle [mailto:bao...@gm...] Sent: Thursday, February 14, 2008 9:51 AM To: Blake, Jim Cc: gau...@li... Subject: Re: [Gausssum-help] CD Spectra Sorry for the delay. The short answer is that GAMESS TD-DFT support is in progress but hasn't yet been released. Realistically, it will be a couple of months before I get around to finishing this. Regarding your specific output file, can you confirm that you are happy to place it in the public domain? I have a policy of only fixing bugs for output files that are in the public domain as these are the only files I can write unit tests for. Regards, Noel On 08/02/2008, Blake, Jim <Jim...@ar...> wrote: > Hello Noel, > > I have attached the output from a GAMESS td-dft, which is what I am > really interested in. This output gives a parse error. I can send > the input for the job also if that would help. > > > Jim > > > -----Original Message----- > From: Noel O'Boyle [mailto:bao...@gm...] > Sent: Friday, February 08, 2008 9:48 AM > To: Blake, Jim > Cc: gau...@li... > Subject: Re: [Gausssum-help] CD Spectra > > For Gaussian, the necessary information should be in the log file > under the R(length) column in the output of a regular TD-DFT > calculation: > > <0|r|b> * <b|rxdel|0> (Au), Rotatory Strengths (R) in cgs (10**-40 > erg-esu-cm/Gauss) > state X Y Z R(length) > 1 0.0000 0.0000 0.0000 0.0000 > 2 0.0000 0.0000 0.0000 0.0000 > 3 0.0000 0.0000 0.0000 0.0000 > 4 0.0000 0.0000 0.0000 0.0000 > 5 0.0000 0.0000 0.0000 0.0000 > > In this case, it's all zero, so GaussSum won't plot anything. In > fact, it's only for enantiomers that it's non-zero. Are you sure that > you're input file describes an enantiomer, and that these figures are non-zero? > If so, send me a public domain example file for which it doesn't > work, and I will look into it. > > Noel > > On 08/02/2008, Blake, Jim <Jim...@ar...> wrote: > > > > > > Does anyone have an example output file from GAMESS, or Gaussian > that > shows how to plot the CD spectra? I have run a few TD-DFT > > calculations, but haven't been able to extract the necessary > > information... Thanks for any help one can give. > > > > > > Jim Blake > > Array BioPharma Inc. > > > > > > This electronic message transmission is a PRIVATE communication > which > > > contains information which may be confidential or privileged. The > > information is intended to be for the use of the individual or > entity > > > named above. If you are not the intended recipient, please be aware > > that any disclosure, copying, distribution or use of the contents > of > this information is prohibited. Please notify the sender of the > > delivery error by replying to this message, or notify us by > telephone > > > (877-633-2436, ext. 0), and then delete it from your system. > > > > > ---------------------------------------------------------------------- > > --- 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/ > > _______________________________________________ > > Gausssum-help mailing list > > Gau...@li... > > https://lists.sourceforge.net/lists/listinfo/gausssum-help > > > > > > > This electronic message transmission is a PRIVATE communication which > contains information which may be confidential or privileged. The > information is intended to be for the use of the individual or entity > named above. If you are not the intended recipient, please be aware > that any disclosure, copying, distribution or use of the contents of > this information is prohibited. Please notify the sender of the > delivery error by replying to this message, or notify us by telephone > (877-633-2436, ext. 0), and then delete it from your system. > This electronic message transmission is a PRIVATE communication which contains information which may be confidential or privileged. The information is intended to be for the use of the individual or entity named above. If you are not the intended recipient, please be aware that any disclosure, copying, distribution or use of the contents of this information is prohibited. Please notify the sender of the delivery error by replying to this message, or notify us by telephone (877-633-2436, ext. 0), and then delete it from your system. |
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From: Noel O'B. <bao...@gm...> - 2008-02-14 16:50:49
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Sorry for the delay. The short answer is that GAMESS TD-DFT support is in progress but hasn't yet been released. Realistically, it will be a couple of months before I get around to finishing this. Regarding your specific output file, can you confirm that you are happy to place it in the public domain? I have a policy of only fixing bugs for output files that are in the public domain as these are the only files I can write unit tests for. Regards, Noel On 08/02/2008, Blake, Jim <Jim...@ar...> wrote: > Hello Noel, > > I have attached the output from a GAMESS td-dft, which is what I am > really interested in. This output gives a parse error. I can send the > input for the job also if that would help. > > > Jim > > > -----Original Message----- > From: Noel O'Boyle [mailto:bao...@gm...] > Sent: Friday, February 08, 2008 9:48 AM > To: Blake, Jim > Cc: gau...@li... > Subject: Re: [Gausssum-help] CD Spectra > > For Gaussian, the necessary information should be in the log file under > the R(length) column in the output of a regular TD-DFT > calculation: > > <0|r|b> * <b|rxdel|0> (Au), Rotatory Strengths (R) in cgs (10**-40 > erg-esu-cm/Gauss) > state X Y Z R(length) > 1 0.0000 0.0000 0.0000 0.0000 > 2 0.0000 0.0000 0.0000 0.0000 > 3 0.0000 0.0000 0.0000 0.0000 > 4 0.0000 0.0000 0.0000 0.0000 > 5 0.0000 0.0000 0.0000 0.0000 > > In this case, it's all zero, so GaussSum won't plot anything. In fact, > it's only for enantiomers that it's non-zero. Are you sure that you're > input file describes an enantiomer, and that these figures are non-zero? > If so, send me a public domain example file for which it doesn't work, > and I will look into it. > > Noel > > On 08/02/2008, Blake, Jim <Jim...@ar...> wrote: > > > > > > Does anyone have an example output file from GAMESS, or Gaussian that > > shows how to plot the CD spectra? I have run a few TD-DFT > > calculations, but haven't been able to extract the necessary > > information... Thanks for any help one can give. > > > > > > Jim Blake > > Array BioPharma Inc. > > > > > > This electronic message transmission is a PRIVATE communication which > > > contains information which may be confidential or privileged. The > > information is intended to be for the use of the individual or entity > > > named above. If you are not the intended recipient, please be aware > > that any disclosure, copying, distribution or use of the contents of > > this information is prohibited. Please notify the sender of the > > delivery error by replying to this message, or notify us by telephone > > > (877-633-2436, ext. 0), and then delete it from your system. > > > > ---------------------------------------------------------------------- > > --- 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/ > > _______________________________________________ > > Gausssum-help mailing list > > Gau...@li... > > https://lists.sourceforge.net/lists/listinfo/gausssum-help > > > > > > > This electronic message transmission is a PRIVATE communication which > contains information which may be confidential or privileged. The > information is intended to be for the use of the individual or entity > named above. If you are not the intended recipient, please be aware that > any disclosure, copying, distribution or use of the contents of this > information is prohibited. Please notify the sender of the delivery > error by replying to this message, or notify us by telephone > (877-633-2436, ext. 0), and then delete it from your system. > |
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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...> - 2007-06-29 07:03:48
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Dear GaussSum users,
Announcing the release of GaussSum 2.1.0, which is available from:
http://gausssum.sf..net
Release Notes for Version 2.1.0:
* Major update in parsing library (upgraded from cclib 0.6.1 to
cclib 0.8dev)
* Jaguar log files now supported
* Compressed log files (.zip, .gz., .bz2) supported
* Underlying code now uses Numpy for numerical calculation, rather
than the deprecated Numeric (see install notes)
* Fixed error in the output of DOS_spectrum.txt where the 'Total'
column was equal to the values for the first group
* Fixed problem plotting the COOP
* Fixed plotting the UV-Vis spectrum, if there were no groups
* Corrected the documentation
Thanks to everyone who reported bugs.
Have fun!
Noel
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From: Noel O'B. <bao...@gm...> - 2007-02-26 09:59:47
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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: may a. <ma...@ya...> - 2007-01-28 17:52:41
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(INPUT FILE) Create Ag file=C:/ADF2005.01/atomicdata/TZ2P/Ag.4p XC LDA SCF VWN End ALLOWED End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2005.01 August 26, 2005 * * ------------------------------------- * * Build 200510031532 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: su...@sc... in...@sc... * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * * *************************** pentium_windows_ifc ***************************** ADF 2005.01 RunTime: Mar20-2005 08:22:56 Silver (TZ2P, 4p frozen) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: C:/ADF2005.01/atomicdata/TZ2P/Ag.4p Silver (TZ2P, 4p frozen) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: VWN Gradient Corrections: --- SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 10 F 0 ------------------------------------------------- Total: 11 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (Ag) ============== Valence Basis Sets: 16 ----------------------- 1 S 34.350000 2 S 16.100000 3 S 10.950000 4 S 5.450000 2 P 20.450000 3 P 9.680000 4 P 4.400000 3 D 11.600000 4 D 1.450000 4 D 2.800000 4 D 4.900000 5 S 0.900000 5 S 1.500000 5 S 2.550000 5 P 1.000000 4 F 2.200000 Frozen Core Shells ------------------ S: 4 P: 3 D: 1 Charge Fitting Sets (for the computation of the Coulomb Potential): 52 ----------------------------------------------------------------------- 1 S 68.700000 2 S 66.620000 3 S 59.280000 4 S 51.320000 5 S 43.970000 5 S 31.250000 6 S 26.690000 6 S 19.490000 7 S 16.640000 7 S 12.420000 7 S 9.280000 8 S 7.930000 8 S 6.030000 8 S 4.580000 9 S 3.920000 9 S 3.030000 9 S 2.330000 9 S 1.800000 2 P 54.800000 3 P 40.610000 4 P 30.040000 5 P 22.380000 6 P 16.820000 7 P 12.760000 7 P 8.500000 8 P 6.510000 8 P 4.440000 9 P 3.430000 9 P 2.390000 3 D 46.900000 4 D 35.080000 5 D 26.390000 6 D 20.020000 7 D 15.320000 7 D 10.280000 8 D 7.940000 8 D 5.460000 9 D 4.250000 9 D 2.980000 4 F 33.000000 5 F 22.270000 6 F 15.300000 7 F 10.680000 7 F 6.560000 8 F 4.650000 8 F 2.940000 5 G 25.100000 5 G 14.690000 6 G 10.430000 6 G 6.370000 7 G 4.590000 7 G 2.900000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Ag 1 --------------------------------------------------------------------------- Core 0 0 0 0 34.350 1 Core 0 0 0 1 16.100 2 Core 0 0 0 2 10.950 3 Core 0 0 0 3 5.450 4 Core 1 0 0 0 20.450 5 Core 0 1 0 0 20.450 6 Core 0 0 1 0 20.450 7 Core 1 0 0 1 9.680 8 Core 0 1 0 1 9.680 9 Core 0 0 1 1 9.680 10 Core 1 0 0 2 4.400 11 Core 0 1 0 2 4.400 12 Core 0 0 1 2 4.400 13 Core 2 0 0 0 11.600 14 Core 1 1 0 0 11.600 15 Core 1 0 1 0 11.600 16 Core 0 2 0 0 11.600 17 Core 0 1 1 0 11.600 18 Core 0 0 2 0 11.600 19 2 0 0 1 1.450 20 1 1 0 1 1.450 21 1 0 1 1 1.450 22 0 2 0 1 1.450 23 0 1 1 1 1.450 24 0 0 2 1 1.450 25 2 0 0 1 2.800 26 1 1 0 1 2.800 27 1 0 1 1 2.800 28 0 2 0 1 2.800 29 0 1 1 1 2.800 30 0 0 2 1 2.800 31 2 0 0 1 4.900 32 1 1 0 1 4.900 33 1 0 1 1 4.900 34 0 2 0 1 4.900 35 0 1 1 1 4.900 36 0 0 2 1 4.900 37 0 0 0 4 0.900 38 0 0 0 4 1.500 39 0 0 0 4 2.550 40 1 0 0 3 1.000 41 0 1 0 3 1.000 42 0 0 1 3 1.000 43 3 0 0 0 2.200 44 2 1 0 0 2.200 45 2 0 1 0 2.200 46 1 2 0 0 2.200 47 1 1 1 0 2.200 48 1 0 2 0 2.200 49 0 3 0 0 2.200 50 0 2 1 0 2.200 51 0 1 2 0 2.200 52 0 0 3 0 2.200 53 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Serial (non-parallel) program version Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 64.000000 Max memory usage (Mb): 80.000000 Dynamic allocation blocks (Mb): Reals: 1.000000 Integers: 0.500000 Logicals: 0.031250 Strings: 1.500000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1431 1431 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 80 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 80 Sum of Weights 114259.875357 Total nr. of points: 80 Nr. of blocks: 1 Block length: 80 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 35.99999999562183 Relative Error: -1.216E-10 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...3 ( 1.00 69.6443) ( 0.00 129.4406) ( 0.00 277.1825) P :1...1 ( 0.00 94.7199) D :1...3 (10.00 140.8367) ( 0.00 293.3946) ( 0.00 524.7937) F :1...1 ( 0.00 264.2207) CYCLE 2 d-Pmat mean: 0.87E+00 imax= 25: -0.35E+01 orbitals (Q,E): --------------- S :1...2 ( 1.00 -2.1479) ( 0.00 -0.3653) P :1...1 ( 0.00 -0.2483) D :1...2 (10.00 -4.6672) ( 0.00 -1.0624) F :1...1 ( 0.00 -1.1589) CYCLE 3 d-Pmat mean: 0.75E-01 imax= 35: -0.43E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -1.5686) ( 0.00 -0.2239) P :1...1 ( 0.00 -0.1847) D :1...2 (10.00 -3.3548) ( 0.00 -0.5291) F :1...1 ( 0.00 -0.6054) CYCLE 4 d-Pmat mean: 0.74E-01 imax= 37: -0.36E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -1.1352) ( 0.00 -0.1211) P :1...1 ( 0.00 -0.1336) D :1...2 (10.00 -2.4093) ( 0.00 -0.2401) F :1...1 ( 0.00 -0.1743) CYCLE 5 d-Pmat mean: 0.16E+00 imax= 40: -0.11E+01 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.2844) ( 0.00 0.0312) P :1...1 ( 0.00 -0.0084) D :1...2 (10.00 -0.5789) ( 0.00 0.2348) F :1...1 ( 0.00 0.8243) CYCLE 6 d-Pmat mean: 0.47E-01 imax= 31: -0.18E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1750) ( 0.00 0.0300) P :1...1 ( 0.00 -0.0247) D :1...2 (10.00 -0.4157) ( 0.00 0.3037) F :1...1 ( 0.00 1.0313) CYCLE 7 d-Pmat mean: 0.32E-01 imax= 35: -0.15E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1627) ( 0.00 0.0335) P :1...1 ( 0.00 -0.0215) D :1...2 (10.00 -0.2747) ( 0.00 0.3254) F :1...1 ( 0.00 1.0657) CYCLE 8 d-Pmat mean: 0.60E-02 imax= 40: 0.25E-01 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1602) ( 0.00 0.0393) P :1...1 ( 0.00 -0.0072) D :1...2 (10.00 -0.3001) ( 0.00 0.3267) F :1...1 ( 0.00 1.0568) CYCLE 9 d-Pmat mean: 0.17E-03 imax= 40: -0.97E-03 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1587) ( 0.00 0.0406) P :1...1 ( 0.00 -0.0061) D :1...2 (10.00 -0.2979) ( 0.00 0.3281) F :1...1 ( 0.00 1.0588) CYCLE 10 d-Pmat mean: 0.29E-05 imax= 39: 0.19E-04 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1587) ( 0.00 0.0406) P :1...1 ( 0.00 -0.0060) D :1...2 (10.00 -0.2978) ( 0.00 0.3281) F :1...1 ( 0.00 1.0588) CYCLE 11 d-Pmat mean: 0.29E-06 imax= 39: 0.21E-05 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1587) ( 0.00 0.0406) P :1...1 ( 0.00 -0.0060) D :1...2 (10.00 -0.2978) ( 0.00 0.3281) F :1...1 ( 0.00 1.0588) CYCLE 12 d-Pmat mean: 0.34E-08 imax= 35: -0.11E-07 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1587) ( 0.00 0.0406) P :1...1 ( 0.00 -0.0060) D :1...2 (10.00 -0.2978) ( 0.00 0.3281) F :1...1 ( 0.00 1.0588) CYCLE 13 d-Pmat mean: 0.60E-10 imax= 39: -0.64E-09 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1587) ( 0.00 0.0406) P :1...1 ( 0.00 -0.0060) D :1...2 (10.00 -0.2978) ( 0.00 0.3281) F :1...1 ( 0.00 1.0588) SCF CONVERGED CYCLE 14 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.15872621432509E+00 -4.319 5.97E-11 2 0.000 0.40646503526104E-01 1.106 3 0.000 0.55076715228187E+00 14.987 P 1 0.000 -0.60446802679029E-02 -0.164 D 1 10.000 -0.29784317373116E+00 -8.105 6.30E-11 2 0.000 0.32810604985628E+00 8.928 3 0.000 0.25761858108020E+01 70.102 F 1 0.000 0.10587828556009E+01 28.811 Partially Occupied: 1 S -0.15872621432509E+00 HOMO : 1 D -0.29784317373116E+00 LUMO : 1 P -0.60446802679029E-02 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- D 1 10.00 -0.29784317373116E+00 -8.1047 S 1 1.00 -0.15872621432509E+00 -4.3192 P 1 0.00 -0.60446802679029E-02 -0.1645 S 2 0.00 0.40646503526104E-01 1.1060 D 2 0.00 0.32810604985628E+00 8.9282 S 3 0.00 0.55076715228187E+00 14.9871 F 1 0.00 0.10587828556009E+01 28.8109 D 3 0.00 0.25761858108020E+01 70.1016 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Ag 1S 1 -0.90020634963066E+03 -24495.861 2S 1 -0.12979804014874E+03 -3531.984 3S 1 -0.23613637741394E+02 -642.560 4S 1 -0.32164757683016E+01 -87.525 2P 1 -0.12089476226134E+03 -3289.714 3P 1 -0.20080065353629E+02 -546.406 4P 1 -0.20998048738582E+01 -57.139 3D 1 -0.13367479855040E+02 -363.748 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 Ag 0.0000 1.0000 0.0000 10.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 Ag -0.0002 -0.0010 0.0029 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.0575 0.0575 0.0383 0.0575 0.0383 0.1380 0.2070 0.2070 0.1380 0.2070 0.1380 0.6658 0.9987 0.9987 0.6658 0.9987 0.6658 0.4912 0.7368 0.7368 0.4912 0.7368 0.4912 0.0871 0.5766 0.3183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 11.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) Ag 10.08168614 ======================== No memory problems found ======================== Maximum number of active allocate calls: 52 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.00 System= 0.00 Elapsed= 6.10 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.05 2.62 1 INIT ................ 0.00 0.00 0.00 0.00 0.33 5.41 1 GEOMET ................ 0.00 0.00 0.00 0.00 1.21 19.84 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.28 4.59 1 MAINSY ................ 0.00 0.00 0.00 0.00 0.22 3.61 1 SYMFIT ................ 0.00 0.00 0.00 0.00 0.05 0.82 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.06 0.98 1 FITINT ................ 0.00 0.00 0.00 0.00 0.11 1.80 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ORTHON ................ 0.00 0.00 0.00 0.00 0.11 1.80 1 CRTP12 ................ 0.00 0.00 0.00 0.00 0.44 7.21 1 ETALOW ................ 0.00 0.00 0.00 0.00 0.05 0.82 1 GENPT ................ 0.00 0.00 0.00 0.00 0.39 6.39 1 PTCOR ................ 0.00 0.00 0.00 0.00 0.05 0.82 1 PTBAS ................ 0.00 0.00 0.00 0.00 0.17 2.79 14 FOCKY ................ 0.00 0.00 0.00 0.00 0.08 18.03 14 FOCKTR ................ 0.00 0.00 0.00 0.00 0.01 2.62 14 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 14 SDIIS ................ 0.00 0.00 0.00 0.00 0.00 0.00 14 EMERGE ................ 0.00 0.00 0.00 0.00 0.04 9.84 1 COREPS ................ 0.00 0.00 0.00 0.00 0.44 7.21 1 POPAN ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.06 0.98 1 QMPOT ................ 0.00 0.00 0.00 0.00 0.05 0.82 1 EXIT PROCEDURE ......... 0.00 0.00 0.00 0.00 0.06 0.98 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) 9 SEQ BINA LOCAL NORMAL $UNKNOWN Buffered I/O statistics ======================= Memory available: 67108864 Number of records fitting in memory: 16225 Input : 1.2% of 5113 *4k bytes Output: 6.1% of 2350 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 20691 with 0 conflicts ( 0.00%) Workspace Manager statistics ============================ Allocate : 345 Delocate : 181 Relocate : 12 Extend : 1 Find : 80 Available : 19 Check : 3 Hide : 4 Freeze : 4 Print : 1 (All arrays delocated) *************************************************************************************************** (LOGFILE) <Mar20-2005> <08:22:56> ADF 2005.01 RunTime: Mar20-2005 08:22:56 <Mar20-2005> <08:22:56> Silver (TZ2P, 4p frozen) <Mar20-2005> <08:22:56> RunType : CREATE <Mar20-2005> <08:22:57> Net Charge: 0 (Nuclei minus Electrons) <Mar20-2005> <08:22:57> Symmetry : ATOM <Mar20-2005> <08:22:58> >>>> CORORT <Mar20-2005> <08:22:58> >>>> FITINT <Mar20-2005> <08:22:58> >>>> CLSMAT <Mar20-2005> <08:22:58> >>>> ORTHON <Mar20-2005> <08:22:58> >>>> CRTP12 <Mar20-2005> <08:22:58> >>>> GENPT <Mar20-2005> <08:22:59> Acc.Num.Int.= 10.000 <Mar20-2005> <08:22:59> Block Length= 80 <Mar20-2005> <08:22:59> >>>> PTCOR <Mar20-2005> <08:22:59> >>>> PTBAS <Mar20-2005> <08:22:59> >>>> CYCLE <Mar20-2005> <08:22:59> 1 <Mar20-2005> <08:23:00> 2 ErrMat 2.10499184 MaxEl 0.75940574 <Mar20-2005> <08:23:00> 3 ErrMat 6.83581302 MaxEl -2.31805304 <Mar20-2005> <08:23:00> 4 ErrMat 5.66331808 MaxEl -1.88641478 <Mar20-2005> <08:23:00> 5 ErrMat 4.30518708 MaxEl -1.38392948 <Mar20-2005> <08:23:00> 6 ErrMat 0.40896493 MaxEl 0.17175993 <Mar20-2005> <08:23:00> 7 ErrMat 1.07666752 MaxEl 0.35666748 <Mar20-2005> <08:23:00> 8 ErrMat 0.24659049 MaxEl -0.09277050 <Mar20-2005> <08:23:00> 9 ErrMat 0.00457387 MaxEl 0.00186500 <Mar20-2005> <08:23:00> 10 ErrMat 0.00010636 MaxEl 0.00004081 <Mar20-2005> <08:23:00> 11 ErrMat 0.00000626 MaxEl 0.00000266 <Mar20-2005> <08:23:00> 12 ErrMat 0.00000013 MaxEl 0.00000005 <Mar20-2005> <08:23:00> 13 ErrMat 0.00000000 MaxEl 0.00000000 <Mar20-2005> <08:23:00> SCF converged <Mar20-2005> <08:23:01> 14 ErrMat 0.00000000 MaxEl 0.00000000 <Mar20-2005> <08:23:01> Solutions with partially occupied orbitals may not be <Mar20-2005> <08:23:01> lowest in energy. You might consider lowering the <Mar20-2005> <08:23:01> symmetry in the input and explicitly specifying integer <Mar20-2005> <08:23:01> occupations. In that case always check that you obtain <Mar20-2005> <08:23:01> an aufbau solution. <Mar20-2005> <08:23:01> >>>> COREPS <Mar20-2005> <08:23:01> >>>> POPAN <Mar20-2005> <08:23:01> >>>> DEBYE <Mar20-2005> <08:23:02> NORMAL TERMINATION <Mar20-2005> <08:23:02> END (INPUT FILE) UNITS length Angstrom angle Degree END ATOMS ZMATRIX 1 Ag 0 0 0 x1 y1 z1 2 Ag 1 0 0 x2 y2 z2 END GEOVAR x1 0.0 y1 0.0 z1 0.0 x2 2.52 y2 0.0 z2 0.0 END XC LDA SCF VWN END SYMMETRY tol=0.001 SAVE TAPE21 TAPE13 EXCITATION Davidson ALLOWED lowest 10 END SCF iterations 50 converge 1.0e-6 1.0e-3 mixing 0.2 lshift 0.0 diis n=10 ok=0.5 cyc=5 cx=5.0 cxx=10.0 END INTEGRATION 3.0 4.0 4.0 A1FIT 10.0 Fragments Ag t21.Ag End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2005.01 August 26, 2005 * * ------------------------------------- * * Build 200510031532 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: su...@sc... in...@sc... * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * * *************************** pentium_windows_ifc ***************************** ADF 2005.01 RunTime: Mar20-2005 08:23:03 *** (NO TITLE) *** =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: VWN Gradient Corrections: --- SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- The current implementation does not support TD-DFT calculations with Spin-Orbit relativistic terms Fragment File(s) ---------------- Ag: file : t21.Ag jobid: ADF 2005.01 RunTime: Mar20-2005 08:22:56 title: Silver (TZ2P, 4p frozen) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** Linear Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 Ag 0.0000 0.0000 -1.2600 47.00 11.00 106.9051 2 Ag 0.0000 0.0000 1.2600 47.00 11.00 106.9051 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 Ag 1 Ag 0.000000 0.000000 -1.260000 2 Ag 2 Ag 0.000000 0.000000 1.260000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 2.520 0.000 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: D(7D) Irreducible Representations, including subspecies ------------------------------------------------- A1.g A2.g E1.g:1 E1.g:2 E2.g:1 E2.g:2 E3.g:1 E3.g:2 A1.u A2.u E1.u:1 E1.u:2 E2.u:1 E2.u:2 E3.u:1 E3.u:2 Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 22 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 56 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A1.g === Nr. of SFOs : 8 Cartesian basis functions that participate in this irrep (total number = 52) : 1 54 2 55 3 56 4 57 7 60 10 63 13 66 19 72 14 17 67 70 38 91 39 92 40 93 43 96 25 78 31 84 37 90 20 23 73 76 26 29 79 82 32 35 85 88 53 106 46 51 99 104 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 21 1.000 -0.159 au Ag 0.71 1 S 1 ( -4.319 eV) 0.71 1 S 2 2 22 -- 0.041 au Ag 0.71 2 S 1 ( 1.106 eV) 0.71 2 S 2 3 23 -- 0.551 au Ag 0.71 3 S 1 ( 14.987 eV) 0.71 3 S 2 4 24 -- -0.006 au Ag 0.71 1 P:z 1 ( -0.164 eV) -0.71 1 P:z 2 5 25 2.000 -0.298 au Ag 0.71 1 D:z2 1 ( -8.105 eV) 0.71 1 D:z2 2 6 26 -- 0.328 au Ag 0.71 2 D:z2 1 ( 8.928 eV) 0.71 2 D:z2 2 7 27 -- 2.576 au Ag 0.71 3 D:z2 1 ( 70.102 eV) 0.71 3 D:z2 2 8 28 -- 1.059 au Ag 0.71 1 F:z3 1 ( 28.811 eV) -0.71 1 F:z3 2 === E1.g:1 === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 22) : 6 59 9 62 12 65 18 71 42 95 24 77 30 83 36 89 52 105 45 50 98 103 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 9 -- -0.006 au Ag 0.71 1 P:y 1 ( -0.164 eV) -0.71 1 P:y 2 2 10 2.000 -0.298 au Ag 0.71 1 D:yz 1 ( -8.105 eV) 0.71 1 D:yz 2 3 11 -- 0.328 au Ag 0.71 2 D:yz 1 ( 8.928 eV) 0.71 2 D:yz 2 4 12 -- 2.576 au Ag 0.71 3 D:yz 1 ( 70.102 eV) 0.71 3 D:yz 2 5 13 -- 1.059 au Ag 0.71 1 F:z2y 1 ( 28.811 eV) -0.71 1 F:z2y 2 === E1.g:2 === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 22) : 5 58 8 61 11 64 16 69 41 94 22 75 28 81 34 87 49 102 44 47 97 100 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 9 -- -0.006 au Ag -0.71 1 P:x 1 ( -0.164 eV) 0.71 1 P:x 2 2 10 2.000 -0.298 au Ag -0.71 1 D:xz 1 ( -8.105 eV) -0.71 1 D:xz 2 3 11 -- 0.328 au Ag -0.71 2 D:xz 1 ( 8.928 eV) -0.71 2 D:xz 2 4 12 -- 2.576 au Ag -0.71 3 D:xz 1 ( 70.102 eV) -0.71 3 D:xz 2 5 13 -- 1.059 au Ag -0.71 1 F:z2x 1 ( 28.811 eV) 0.71 1 F:z2x 2 === E2.g:1 === Nr. of SFOs : 4 Cartesian basis functions that participate in this irrep (total number = 20) : 14 17 67 70 20 23 73 76 26 29 79 82 32 35 85 88 46 51 99 104 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 5 2.000 -0.298 au Ag 0.71 1 D:x2-y2 1 ( -8.105 eV) 0.71 1 D:x2-y2 2 2 6 -- 0.328 au Ag 0.71 2 D:x2-y2 1 ( 8.928 eV) 0.71 2 D:x2-y2 2 3 7 -- 2.576 au Ag 0.71 3 D:x2-y2 1 ( 70.102 eV) 0.71 3 D:x2-y2 2 4 8 -- 1.059 au Ag 0.71 1 F:z 1 ( 28.811 eV) -0.71 1 F:z 2 === E2.g:2 === Nr. of SFOs : 4 Cartesian basis functions that participate in this irrep (total number = 10) : 15 68 21 74 27 80 33 86 48 101 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 3 2.000 -0.298 au Ag 0.71 1 D:xy 1 ( -8.105 eV) 0.71 1 D:xy 2 2 4 -- 0.328 au Ag 0.71 2 D:xy 1 ( 8.928 eV) 0.71 2 D:xy 2 3 5 -- 2.576 au Ag 0.71 3 D:xy 1 ( 70.102 eV) 0.71 3 D:xy 2 4 6 -- 1.059 au Ag 0.71 1 F:xyz 1 ( 28.811 eV) -0.71 1 F:xyz 2 === E3.g:1 === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 4) : 45 50 98 103 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 -- 1.059 au Ag 0.71 1 F:y 1 ( 28.811 eV) -0.71 1 F:y 2 === E3.g:2 === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 4) : 44 47 97 100 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 -- 1.059 au Ag -0.71 1 F:x 1 ( 28.811 eV) 0.71 1 F:x 2 === A2.u === Nr. of SFOs : 8 Cartesian basis functions that participate in this irrep (total number = 52) : 1 54 2 55 3 56 4 57 7 60 10 63 13 66 19 72 14 17 67 70 38 91 39 92 40 93 43 96 25 78 31 84 37 90 20 23 73 76 26 29 79 82 32 35 85 88 53 106 46 51 99 104 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 21 1.000 -0.159 au Ag 0.71 1 S 1 ( -4.319 eV) -0.71 1 S 2 2 22 -- 0.041 au Ag 0.71 2 S 1 ( 1.106 eV) -0.71 2 S 2 3 23 -- 0.551 au Ag 0.71 3 S 1 ( 14.987 eV) -0.71 3 S 2 4 24 -- -0.006 au Ag 0.71 1 P:z 1 ( -0.164 eV) 0.71 1 P:z 2 5 25 2.000 -0.298 au Ag 0.71 1 D:z2 1 ( -8.105 eV) -0.71 1 D:z2 2 6 26 -- 0.328 au Ag 0.71 2 D:z2 1 ( 8.928 eV) -0.71 2 D:z2 2 7 27 -- 2.576 au Ag 0.71 3 D:z2 1 ( 70.102 eV) -0.71 3 D:z2 2 8 28 -- 1.059 au Ag 0.71 1 F:z3 1 ( 28.811 eV) 0.71 1 F:z3 2 === E1.u:1 === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 22) : 5 58 8 61 11 64 16 69 41 94 22 75 28 81 34 87 49 102 44 47 97 100 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 9 -- -0.006 au Ag 0.71 1 P:x 1 ( -0.164 eV) 0.71 1 P:x 2 2 10 2.000 -0.298 au Ag 0.71 1 D:xz 1 ( -8.105 eV) -0.71 1 D:xz 2 3 11 -- 0.328 au Ag 0.71 2 D:xz 1 ( 8.928 eV) -0.71 2 D:xz 2 4 12 -- 2.576 au Ag 0.71 3 D:xz 1 ( 70.102 eV) -0.71 3 D:xz 2 5 13 -- 1.059 au Ag 0.71 1 F:z2x 1 ( 28.811 eV) 0.71 1 F:z2x 2 === E1.u:2 === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 22) : 6 59 9 62 12 65 18 71 42 95 24 77 30 83 36 89 52 105 45 50 98 103 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 9 -- -0.006 au Ag 0.71 1 P:y 1 ( -0.164 eV) 0.71 1 P:y 2 2 10 2.000 -0.298 au Ag 0.71 1 D:yz 1 ( -8.105 eV) -0.71 1 D:yz 2 3 11 -- 0.328 au Ag 0.71 2 D:yz 1 ( 8.928 eV) -0.71 2 D:yz 2 4 12 -- 2.576 au Ag 0.71 3 D:yz 1 ( 70.102 eV) -0.71 3 D:yz 2 5 13 -- 1.059 au Ag 0.71 1 F:z2y 1 ( 28.811 eV) 0.71 1 F:z2y 2 === E2.u:1 === Nr. of SFOs : 4 Cartesian basis functions that participate in this irrep (total number = 10) : 15 68 21 74 27 80 33 86 48 101 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 3 2.000 -0.298 au Ag 0.71 1 D:xy 1 ( -8.105 eV) -0.71 1 D:xy 2 2 4 -- 0.328 au Ag 0.71 2 D:xy 1 ( 8.928 eV) -0.71 2 D:xy 2 3 5 -- 2.576 au Ag 0.71 3 D:xy 1 ( 70.102 eV) -0.71 3 D:xy 2 4 6 -- 1.059 au Ag 0.71 1 F:xyz 1 ( 28.811 eV) 0.71 1 F:xyz 2 === E2.u:2 === Nr. of SFOs : 4 Cartesian basis functions that participate in this irrep (total number = 20) : 14 17 67 70 20 23 73 76 26 29 79 82 32 35 85 88 46 51 99 104 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 5 2.000 -0.298 au Ag -0.71 1 D:x2-y2 1 ( -8.105 eV) 0.71 1 D:x2-y2 2 2 6 -- 0.328 au Ag -0.71 2 D:x2-y2 1 ( 8.928 eV) 0.71 2 D:x2-y2 2 3 7 -- 2.576 au Ag -0.71 3 D:x2-y2 1 ( 70.102 eV) 0.71 3 D:x2-y2 2 4 8 -- 1.059 au Ag -0.71 1 F:z 1 ( 28.811 eV) -0.71 1 F:z 2 === E3.u:1 === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 4) : 44 47 97 100 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 -- 1.059 au Ag 0.71 1 F:x 1 ( 28.811 eV) 0.71 1 F:x 2 === E3.u:2 === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 4) : 45 50 98 103 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 -- 1.059 au Ag 0.71 1 F:y 1 ( 28.811 eV) 0.71 1 F:y 2 ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (Ag) ============== Valence Basis Sets: 16 ----------------------- 1 S 34.350000 2 S 16.100000 3 S 10.950000 4 S 5.450000 2 P 20.450000 3 P 9.680000 4 P 4.400000 3 D 11.600000 4 D 1.450000 4 D 2.800000 4 D 4.900000 5 S 0.900000 5 S 1.500000 5 S 2.550000 5 P 1.000000 4 F 2.200000 Frozen Core Shells ------------------ S: 4 P: 3 D: 1 Charge Fitting Sets (for the computation of the Coulomb Potential): 52 ----------------------------------------------------------------------- 1 S 68.700000 2 S 66.620000 3 S 59.280000 4 S 51.320000 5 S 43.970000 5 S 31.250000 6 S 26.690000 6 S 19.490000 7 S 16.640000 7 S 12.420000 7 S 9.280000 8 S 7.930000 8 S 6.030000 8 S 4.580000 9 S 3.920000 9 S 3.030000 9 S 2.330000 9 S 1.800000 2 P 54.800000 3 P 40.610000 4 P 30.040000 5 P 22.380000 6 P 16.820000 7 P 12.760000 7 P 8.500000 8 P 6.510000 8 P 4.440000 9 P 3.430000 9 P 2.390000 3 D 46.900000 4 D 35.080000 5 D 26.390000 6 D 20.020000 7 D 15.320000 7 D 10.280000 8 D 7.940000 8 D 5.460000 9 D 4.250000 9 D 2.980000 4 F 33.000000 5 F 22.270000 6 F 15.300000 7 F 10.680000 7 F 6.560000 8 F 4.650000 8 F 2.940000 5 G 25.100000 5 G 14.690000 6 G 10.430000 6 G 6.370000 7 G 4.590000 7 G 2.900000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Ag 1 2 --------------------------------------------------------------------------- Core 0 0 0 0 34.350 1 54 Core 0 0 0 1 16.100 2 55 Core 0 0 0 2 10.950 3 56 Core 0 0 0 3 5.450 4 57 Core 1 0 0 0 20.450 5 58 Core 0 1 0 0 20.450 6 59 Core 0 0 1 0 20.450 7 60 Core 1 0 0 1 9.680 8 61 Core 0 1 0 1 9.680 9 62 Core 0 0 1 1 9.680 10 63 Core 1 0 0 2 4.400 11 64 Core 0 1 0 2 4.400 12 65 Core 0 0 1 2 4.400 13 66 Core 2 0 0 0 11.600 14 67 Core 1 1 0 0 11.600 15 68 Core 1 0 1 0 11.600 16 69 Core 0 2 0 0 11.600 17 70 Core 0 1 1 0 11.600 18 71 Core 0 0 2 0 11.600 19 72 2 0 0 1 1.450 20 73 1 1 0 1 1.450 21 74 1 0 1 1 1.450 22 75 0 2 0 1 1.450 23 76 0 1 1 1 1.450 24 77 0 0 2 1 1.450 25 78 2 0 0 1 2.800 26 79 1 1 0 1 2.800 27 80 1 0 1 1 2.800 28 81 0 2 0 1 2.800 29 82 0 1 1 1 2.800 30 83 0 0 2 1 2.800 31 84 2 0 0 1 4.900 32 85 1 1 0 1 4.900 33 86 1 0 1 1 4.900 34 87 0 2 0 1 4.900 35 88 0 1 1 1 4.900 36 89 0 0 2 1 4.900 37 90 0 0 0 4 0.900 38 91 0 0 0 4 1.500 39 92 0 0 0 4 2.550 40 93 1 0 0 3 1.000 41 94 0 1 0 3 1.000 42 95 0 0 1 3 1.000 43 96 3 0 0 0 2.200 44 97 2 1 0 0 2.200 45 98 2 0 1 0 2.200 46 99 1 2 0 0 2.200 47 100 1 1 1 0 2.200 48 101 1 0 2 0 2.200 49 102 0 3 0 0 2.200 50 103 0 2 1 0 2.200 51 104 0 1 2 0 2.200 52 105 0 0 3 0 2.200 53 106 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Serial (non-parallel) program version Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 64.000000 Max memory usage (Mb): 80.000000 Dynamic allocation blocks (Mb): Reals: 1.000000 Integers: 0.500000 Logicals: 0.0... 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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...> - 2006-10-24 11:54:25
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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: Noel O'B. <bao...@gm...> - 2006-10-12 14:44:34
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The second release candidate for GaussSum 2.0 is now available from http://gausssum.sf.net/GaussSum2. This release will be the final release before GaussSum 2.0 replaces GaussSum 1.0, and support for GaussSum 1.0 ceases. The main changes are: (1) cclib bug fix: cclib was reading Depolar P instead of Raman activity for Gaussian Raman calculations (2) The label "IR" was used instead of "Raman" for Raman plots (3) The default location for gnuplot in Linux was "usr/bin/gnuplot" instead of "/usr/bin/gnuplot" Regards, Noel. |
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From: Noel O'B. <no...@ca...> - 2005-10-14 16:11:45
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Here is the start of some documentation on gausssum2:
> cclib is the Python package on top of which GaussSum is built. cclib
> does all the hard work of parsing computational chemistry log files,
> performing various related calculations, and also making nice tables
> of the results. GaussSum can be seen as a GUI interface to cclib.
>
> In other words, everything that GaussSum can do, you can do with
> cclib. This means that you can write programs that extract data from
> logfiles without having to worry about doing the extraction yourself
> for all the different varieties and shapes of logfiles.
>
> As an example, here is a Python script that uses cclib to find out the
> HOMO of every .log file in the current directory, and print the result
> on the screen.
>
> from cclib.parsers import G03
> from glob import glob
>
> for logfile in glob("*.log"):
> t = G03(logfile)
> t.parse()
> print logfile,t.HOMO
>
> And here's the output in a folder of mine:
> [Insert output here]
>
> Although you may think that finding the HOMO is a relatively easy task
> and suitable for a command like 'grep', you may forget to consider the
> case for unrestricted calculations, or calculations that involve some
> obscure combination of keywords. The advantage of using a library is
> that it is likely that all possible problems have already been
> discovered due to the large user base. Other parsing tasks are more
> complicated and are completely unsuited to one-line commands, and
> shell scripts.
>
> So, how does it work? (The following discussion assumes a basic
> knowledge of object-oriented programming)
>
> In a general sense, you need to create an instance of a subclass of
> the logfile object (the currently available ones are G03, and GAMESS,
> but please add your own favourite program). In the example above, this
> is done by the following statement "t = G03(logfile)".
>
> Next, call the parse() method of this object. In one pass of the file,
> every useful piece of information is extracted and placed into
> attributes of the object (please add your own extractions too). The
> attributes can be accessed using the dot notation, e.g. t.HOMO
> accesses the extracted information on the HOMO.
>
> If you want to perform one of the analysis methods present in cclib,
> you need to call one of the 'calc' methods inherited from the
> superclass, for example calcuvspectrum() uses the extracted
> information on electronic transitions to convolute the uvspectrum and
> place the result in t.uvspectrum.
>
> Finally, if you want to write out information to a file in a
> tab-separated format, you can use one of the 'tidy' methods inherited
> from the superclass, for example tidyevalue() writes out eigenvalue
> information in a nice format along with the names of the molecular
> orbitals.
>
> And now to specifics.
>
> Parsing G03 logfiles creates the following attributes (if present in
> the logfile):
>
> Parsing GAMESS logfiles creates the following attributes (if present
> in the logfile):
>
> The following 'calc' methods are available:
>
> The following 'tidy' methods are available:
>
> Notes for developers:
> (unit testing)
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