From owner-chemistry@ccl.net Mon Nov 20 03:15:01 2006 From: "Ulrike Salzner salzner-#-fen.bilkent.edu.tr" To: CCL Subject: CCL: NBO analysis Message-Id: <-33063-061120024552-29026-N+VUxF7tiQkQYi11YMx0+A() server.ccl.net> X-Original-From: Ulrike Salzner Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Mon, 20 Nov 2006 08:56:18 +0200 Mime-Version: 1.0 Sent to CCL by: Ulrike Salzner [salzner%fen.bilkent.edu.tr] Dear Melle, one of the aims in designing NBO analysis was to remove the basis set dependence since Mulliken population analysis has big problems with this. Once the basis set is sufficient to produce a converged electron density, the NBO results change very little when extra functions are added. The NBO analysis depends on the basis set only when the basis set is insufficient to describe the molecule. When basis set extension changes the electron density, NBO analysis changes as well. You may want to look at this reference: Reed et al. J. Chem. Phys. 1985, 83, 735. Best regards, Ulrike On Sun, 2006-11-19 at 09:44 -0500, b wafaa wafaab2*yahoo.fr wrote: > Sent to CCL by: b wafaa [wafaab2]![yahoo.fr] > > --0-1403142549-1163841111=:98018 > Content-Type: text/plain; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > > Dear CCL Users, > I have not a great experience in the inerpretation of NBO analysis results and I have some doubts if this analysis depends or not depends on basis sets. > Thank you in advance for your fruitful opinion. > > > Melle Wafaa BENCHOUK > Laboratoire de Chimie Thorique et modlisation Molculaire > Dpartement de Chimie, Facult des Sciences, > Universit A. Belkaid de Tlemcen, B.P. 119,Tlemcen, 13000, ALGERIA > Tl: + 213 43 28 63 49 poste 229 > Fax: + 213 43 28 61 08 > e-mail: benchouk_wafaa~~yahoo.fr > benchouk_wafaa~~mail.univ-tlemcen.dz > > --------------------------------- > Dcouvrez une nouvelle faon d'obtenir des rponses toutes vos questions ! Profitez des connaissances, des opinions et des expriences des internautes sur Yahoo! Questions/Rponses. > --0-1403142549-1163841111=:98018 > Content-Type: text/html; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > >
Dear CCL Users,
I have not a great experience in the inerpretation of NBO analysis results and I have some doubts if this analysis depends or not depends on basis sets.
Thank you in advance for your fruitful opinion. 


Melle Wafaa BENCHOUK
Laboratoire de Chimie Thorique et modlisation Molculaire
Dpartement de Chimie, Facult des Sciences,
Universit A. Belkaid de Tlemcen, B.P. 119,Tlemcen, 13000, ALGERIA
Tl: + 213 43 28 63 49 poste 229
Fax: + 213 43 28 61 08
e-mail: benchouk_wafaa~~yahoo.fr
benchouk_wafaa~~mail.univ-tlemcen.dz

>

> Dcouvrez une nouvelle faon d'obtenir des rponses toutes vos questions ! > Profitez des connaissances, des opinions et des expriences des internautes sur Yahoo! Questions/Rponses. > --0-1403142549-1163841111=:98018--> > > > From owner-chemistry@ccl.net Mon Nov 20 11:31:00 2006 From: "Hemant Kumar Srivastava hemantkrsri(-)gmail.com" To: CCL Subject: CCL:G: Problems in PCM Optimization Message-Id: <-33064-061120112857-31916-6KbbKG065RsW1lMxhy2UxQ%server.ccl.net> X-Original-From: "Hemant Kumar Srivastava" Date: Mon, 20 Nov 2006 11:28:56 -0500 Sent to CCL by: "Hemant Kumar Srivastava" [hemantkrsri+*+gmail.com] Dear CCL users, I am trying to optimize some transition state and intermediate structures in solvent by using scrf=(pcm,solvent=nonstandard) keyword, ethanolamine is used as solvent. But after many cycles the calculations crash because of one of the errors as described below. Although I can restart the crashed calculations and some times after restart calculations can finish, many times it gives one of these errors again. I already have optimized these structures in gas phase without any problem. I will be very grateful if someone can help me to understand at least one or more of these errors. The errors are as follows. error 1 Inv2 failed in DMIVCL. Error termination via Lnk1e error2 AdVTs1: ISph= 436 is engulfed by JSph= 438 but Ae( 436) is not yet zero! Error termination via Lnk1e error-3 Excessive number of vertices on a tessera. Error termination via Lnk1e error-4 BldSpC: Error generating genealogic tree for sphere 928 at level 15 Error termination via Lnk1e error-5 RFO step: Lambda=-2.46425710D+01. Linear search skipped for unknown reason. Error termination via Lnk1e error-6 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= NaN Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40438 NaN 0.00000 0.00000 0.00000 4.40438 R2 2.86627 NaN 0.00000 NaN 0.00000 2.86627 R3 2.02928 NaN 0.00000 NaN 0.00000 2.02928 ................... ................... Item Value Threshold Converged? Maximum Force NaN 0.000450 YES MS Force NaN 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= NaN Optimization completed. -- Stationary point found. AND AT LAST THIS ERROR-6 SAYS Normal termination of Gaussian 03 Thanking you, Best regards, Hemant ====================================== Dr. Hemant Kumar Srivastava, Postdoctoral Fellow, Department of Medicinal Chemistry and Natural Products, School of Pharmacy, Faculty of Medicine, Ein Kerem Campus, The Hebrew University of Jerusalem, Jerusalem - 91120, ISRAEL, From owner-chemistry@ccl.net Mon Nov 20 18:40:00 2006 From: "Alvyn Liang alvyn.liang],[gmail.com" To: CCL Subject: CCL:G: Error message from counterpois calculation on G03 Message-Id: <-33065-061120183828-9552-Pb0G1G1it9Xbsq47c8Upew-$-server.ccl.net> X-Original-From: "Alvyn Liang" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 20 Nov 2006 23:38:22 +0000 MIME-Version: 1.0 Sent to CCL by: "Alvyn Liang" [alvyn.liang(-)gmail.com] Hi.. When I run a simple counterpoise calculation on our new machine, I have the following error. Can someone tell me what's wrong with it? Any solution for this? Many thanks Alvyn ****************************************** Gaussian 03: IA64L-G03RevD.02 1-Mar-2006 20-Nov-2006 ****************************************** %mem=1GB %RWF=/scratch/horace/Gaussian/ %NoSave %Chk=/scratch/horace/Gaussian/testHorace %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- #p b3lyp/6-311++g(3d,2p) counterpoise=2 --------------------------------------- Warning! SCF SP cutoffs with diffuse functions may be unreliable. Consider SCF=Tight 1/38=1,62=2/1; 2/17=6,18=5,40=1/2; 1/38=1,53=5172,62=2/22; 3/5=4,6=6,7=1215,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/53=4052,62=2,63=1/22; 3/5=7,6=11,7=1215,11=2,16=1,25=1,30=1,74=-5,82=7/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/53=3042,62=2,63=2/22; 3/5=7,6=11,7=1215,11=2,16=1,25=1,30=1,74=-5,82=7/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/53=2032,62=2,63=3/22; 3/5=7,6=11,7=1215,11=2,16=1,25=1,30=1,74=-5,82=7/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/53=1022,62=2,63=4/22; 3/5=7,6=11,7=1215,11=2,16=1,25=1,30=1,74=-5,82=7/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/53=5014,62=2,63=5/22; 99/5=1,9=1/99; Leave Link 1 at Mon Nov 20 23:13:18 2006, MaxMem= 134217728 cpu: 0.2 (Enter /software/horace/applications/gaussian03/g03/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 in supermolecule Charge = 0 Multiplicity = 1 in fragment 1. Charge = 0 Multiplicity = 1 in fragment 2. 3 -2.3301 0.46926 0. 1 -3.8601 0.46926 0. 1 -0.52676 0.46926 0. 3 1.00324 0.46926 0. End of file in ZSymb. Error termination via Lnk1e in /software/horace/applications/gaussian03/g03/l101.exe at Mon Nov 20 23:13:18 2006. Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 8 Scr= 8