From gostowskir@apsu01.apsu.edu Fri Apr 17 01:25:06 1998 Received: from apsu02.apsu.edu for gostowskir@apsu01.apsu.edu by www.ccl.net (8.8.3/950822.1) id BAA13970; Fri, 17 Apr 1998 01:16:52 -0400 (EDT) Received: from gostowskir.apsu.edu by APSU02.APSU.EDU (PMDF V5.1-4 #16785) with ESMTP id <01IVYFKPQD2O003126@APSU02.APSU.EDU> for chemistry@www.ccl.net; Fri, 17 Apr 1998 00:15:27 CST Date: Fri, 17 Apr 1998 00:18:30 -0500 From: Rudy Gostowski Subject: GAMESS error no $data group found To: CCL LIST Message-id: <01IVYFKPQL42003126@APSU02.APSU.EDU> MIME-version: 1.0 X-Mailer: Microsoft Internet Mail 4.70.1161 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal The following error appeared when trying to run a test input file "****ERROR, NO $DATA GROUP WAS FOUND This was generated using the Windows95 port of the program. Please advise as to the cause of this error. Thank you Rudy Gostowski Department of Chemistry Austin Peay State University Box 4547 Clarksville, TN 37044 931-648-7624 FAX 931-648-5996 gostowskir@apsu01.apsu.edu From tamasgunda@tigris.klte.hu Fri Apr 17 04:25:08 1998 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.8.3/950822.1) id EAA15682; Fri, 17 Apr 1998 04:18:47 -0400 (EDT) Message-Id: <199804170818.EAA15682@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Fri, 17 Apr 1998 10:13:41 +0100 Comments: Authenticated sender is From: "Tamas Gunda" To: chemistry@www.ccl.net Date: Fri, 17 Apr 1998 10:13:41 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: POV-ray and Mol2mol Return-receipt-to: "Tamas Gunda" Priority: normal X-mailer: Pegasus Mail for Windows (v2.42a) Hi everybody, who are dealing with POV-Ray images and chemistry, The POV-Ray module of the molfile conversion utility program Mol2mol has been extended in the new version 3.22. For example, if you want to create POV-ray input files of several molecules but with similar formatting, you can place these into header and footer files, which are added automatically to the generated POV-ray file. X,Y,z background or base, etc planes are also calculated and added automatically. Have a look at http://www.compuchem.com/mol2pov.htm and www.compuche.com/mol2mol.htm Tamas E. Gunda ************************************************************************ Dr Tamas E. Gunda phone: (+36-52) 316666-2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 www.klte.hu/~gundat/gunda.htm H-4010 Debrecen Hungary ************************************************************************ From dqujfm0@PS.UIB.ES Fri Apr 17 06:25:08 1998 Received: from lofre for dqujfm0@PS.UIB.ES by www.ccl.net (8.8.3/950822.1) id GAA16027; Fri, 17 Apr 1998 06:12:16 -0400 (EDT) X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Fri, 17 Apr 1998 11:09:37 UTC+0100 Date: Fri, 17 Apr 1998 11:09:37 UTC+0100 X400-Originator: dqujfm0@PS.UIB.ES X400-Recipients: non-disclosure:; X400-Content-Type: P2-1984 (2) X400-MTS-Identifier: [/PRMD=iris/ADMD=mensatex/C=es/;980417110937] Content-Identifier: 456 From: Juan Frau To: chemistry@www.ccl.net Message-ID: <456*dqujfm0@PS.UIB.ES> Subject: Summary: ZPE Reference MIME-Version: 1.0 (Generated by Ean X.400 to MIME gateway) Content-Type: multipart/mixed; boundary="=_GDm3j'k3" --=_GDm3j'k3 Content-Type: text/plain; charset=US-ASCII --=_GDm3j'k3 Content-Type: text/plain; charset=US-ASCII Hi everybody I got a few answers to my question which fits very well. THis is the original posting: > > Hi everybody > > Does anybody know the complete reference of the Pople's paper > where he uses a correction for the ZPE-RHF energy to get a > > ZPE-MP2 energy? > I think this factor is 0.829, but I don not know the reference. > > Thands in advance > ************************************************************************ ANSWERS: From: Jorge Seminario Look at the papers of the G1, G2 and G3 procedures. Ref. G1. J.A. Pople, M. Head-Gordon, D.J. Fox, K. Raghavachari and L.A. Curtis, J. Chem. Phys., 90, 5622 (1989) G2 . L.A. Curtis, K. Raghavachari, G.W. Trucks and J.A. Pople, J. Chem. Phys., 94, 7221 (1991) From: Authorizing-Users: "E. Lewars" Subject: CCL:HERE IS A REF FOR ZPE'S 1998 May 9 ZPE reference Regarding the recent question about the ZPE correction to total energy: the best source of ZPE corrections, for various correlation methods and basis sets, is A. P. Scott and L. Radom, JPC, 1996, 100, 16502. ************************************************************************ The right reference is: J.A. Pople, H.B. Schlegel, R. Krishman, D.J. Defrees, J.S. Binkley M.J. Frisch, R.A. Whiteside, R.F. Hout and W.J. Hehre Int. J. QUantum Chem. Symp., 15, 269 (1981) --=_GDm3j'k3-- From ryanmd@mh.us.sbphrd.com Fri Apr 17 08:25:10 1998 Received: from ns01.sbphrd.com for ryanmd@mh.us.sbphrd.com by www.ccl.net (8.8.3/950822.1) id IAA16602; Fri, 17 Apr 1998 08:17:30 -0400 (EDT) Received: by ns01.sbphrd.com; id IAA15048; Fri, 17 Apr 1998 08:17:28 -0400 Received: from phinet.sbphrd.com(139.136.64.5) by ns01.sbphrd.com via smap (3.2) id xma014997; Fri, 17 Apr 98 08:17:20 -0400 Received: from phufs1.um.us.sbphrd.com by phinet.sbphrd.com; (5.65v3.0/1.1.8.2/06Mar95-1250PM) id AA31903; Fri, 17 Apr 1998 08:17:20 -0400 Received: from phu198.um.us.sbphrd.com (phu198.um.us.sbphrd.com [139.136.98.47]) by phufs1.um.us.sbphrd.com (8.8.8/8.8.8/sbphrd/mh/19971204) with ESMTP id IAA14832 for ; Fri, 17 Apr 1998 08:17:19 -0400 (EDT) From: M Dominic Ryan Received: (from ryanmd@localhost) by phu198.um.us.sbphrd.com (8.8.8/8.8.8) id IAA21719 for chemistry@www.ccl.net; Fri, 17 Apr 1998 08:17:13 -0400 (EDT) Date: Fri, 17 Apr 1998 08:17:13 -0400 (EDT) Message-Id: <9804170817.ZM21715@phu198.um.us.sbphrd.com> X-Mailer: Z-Mail-SGI (3.2S.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: ACS meeting in Boston: COMP Division Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii The deadline for submitting an abstract to the COMP division is Sunday April 19th. If you have not already sent in an abstract I am able to push the deadline for submission to the General session and the Poster sessions by a few days as there has been some confusion about where to send those submissions. The ACS web site incorrectly identified someone else to receive this. If you would like to present a oral paper or a poster, please download the form from the ACS web site, fill it out, attach it to a message and send it to me as email. Most of the time this now works quite well. If you have difficulty doing this, or the document does not detach properly, you may fax the submission to me and follow up later with hard copy by surface mail. Do consider submitting a paper. The Boston meeting is expected to be exceptionally well attended. Tel: 610-270-6529 Fax: 610-270-6608 Surface: Dr. M. Dominic Ryan, UW2940 SmithKline Beecham Pharmaceuticals 709 Swedeland Rd. King of Prussia, PA 19406 email: ryanmd@mms.sbphrd.com I apologize for the confusion and will do my best to satisfy all who wish to submit a paper. M. Dominic Ryan Program Chair, Division of Computers in Chemistry American Chemical Society. -- Dominic Ryan, (8-276)-6529, Physical & Structural Chemistry, UM2940 From genghis@darkwing.uoregon.edu Fri Apr 17 11:25:11 1998 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.8.3/950822.1) id LAA17925; Fri, 17 Apr 1998 11:06:45 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.8/8.8.8) with SMTP id IAA02169 for ; Fri, 17 Apr 1998 08:06:41 -0700 (PDT) Date: Fri, 17 Apr 1998 08:06:40 -0700 (PDT) From: "Dale A. Braden" To: cclpost Subject: Summary: scf = qc/diis problem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, My original question was whether anyone knew why the DIIS method should fail to converge a wave function which had already been optimized with the quadratically convergent method. This makes no sense to me, and it is still a mystery. There were several suggestions as to why DIIS might have trouble. The Gaussian 94 manual indicates that the QC solution might not be the global minimum, so I did a wfn stability check, and found that the solution was indeed stable (at least under the orbital rotations that were made). The smallest eigenvalue of the stability matrix was 0.07 -- does this suggest a shallow surface? The HOMO-LUMO gap was nearly 2 eV, so it's not surprising that level-shifting did not help the DIIS calculation to converge. Finally, the value of spin contamination, S^2, for the QC solution was only 0.7613 (for a doublet), which is excellent for the B3LYP density functional I was using. Up to this point, whenever I have had trouble with DIIS convergence, the problem has always been in the initial guess, i.e., the wrong orbitals were occupied. When the guess is correct, and DIIS fails, then I try increasing the integral accuracy and relaxing the convergence criterion (i.e., not using scf=tight). When this fails, I switch to QC, which takes much, much longer, and only succeeds about half the time. One respondent mentioned that SCF=DM is even more certain to find a solution, but that it takes even longer than QC. What surprised me about this particular problem was that DIIS was crashing even when it was given a true solution to start with-- no changes were necessary. A solution is a solution, after all! Maybe I should just check Pulay's original article on DIIS..... Best wishes to all, Dale Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From gbr@NPD.UFPE.BR Fri Apr 17 12:25:13 1998 Received: from NPD1.NPD.UFPE.BR for gbr@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id MAA18360; Fri, 17 Apr 1998 12:24:36 -0400 (EDT) Received: from npd.ufpe.br (Hartree.DQF.UFPE.BR) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with ESMTP id <01IVZ78CYL4W000AX7@NPD.UFPE.BR> for CHEMISTRY@www.ccl.net; Fri, 17 Apr 1998 13:27:14 GMT-3 Date: Fri, 17 Apr 1998 13:20:43 -0300 From: Gerd Bruno Rocha Subject: Atomic STO program To: CHEMISTRY@www.ccl.net Message-id: <3537815B.5ADE8B52@npd.ufpe.br> MIME-version: 1.0 X-Mailer: Mozilla 4.04 [en] (Win95; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Dear Netters, I would appretiate if you could inform me of a computer program which is able to compute SCF atomic wavefunctions using Slater-type-orbitals and/or hydrogen-type-orbitals. Info on how to download or get it would be of importance. Thank you very much, Gerd *********************************************************************** Universidade Federal de Pernambuco Centro de Ciencias Exatas e da Natureza Departamento de Quimica Fundamental http://www.dqf.ufpe.br Recife - PE - Brazil Gerd Bruno Rocha E-Mail : gbr@npd.ufpe.br : gerd@dqf.ufpe.br DSc Student in Computational Chemistry *********************************************************************** From gbr@NPD.UFPE.BR Fri Apr 17 12:40:36 1998 Received: from NPD1.NPD.UFPE.BR for gbr@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id MAA18440; Fri, 17 Apr 1998 12:25:06 -0400 (EDT) Received: from npd.ufpe.br (Hartree.DQF.UFPE.BR) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with ESMTP id <01IVZ78JHTHS000L76@NPD.UFPE.BR> for CHEMISTRY@www.ccl.net; Fri, 17 Apr 1998 13:27:22 GMT-3 Date: Fri, 17 Apr 1998 13:20:52 -0300 From: Gerd Bruno Rocha Subject: Atomic STO program To: CHEMISTRY@www.ccl.net Message-id: <35378164.A2667206@npd.ufpe.br> MIME-version: 1.0 X-Mailer: Mozilla 4.04 [en] (Win95; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Dear Netters, I would appretiate if you could inform me of a computer program which is able to compute SCF atomic wavefunctions using Slater-type-orbitals and/or hydrogen-type-orbitals. Info on how to download or get it would be of importance. Thank you very much, Gerd *********************************************************************** Universidade Federal de Pernambuco Centro de Ciencias Exatas e da Natureza Departamento de Quimica Fundamental http://www.dqf.ufpe.br Recife - PE - Brazil Gerd Bruno Rocha E-Mail : gbr@npd.ufpe.br : gerd@dqf.ufpe.br DSc Student in Computational Chemistry *********************************************************************** From jmmckel@ibm.net Fri Apr 17 13:25:18 1998 Received: from out1.ibm.net for jmmckel@ibm.net by www.ccl.net (8.8.3/950822.1) id MAA18706; Fri, 17 Apr 1998 12:36:03 -0400 (EDT) From: Received: from puccini (slip166-72-87-145.ny.us.ibm.net [166.72.87.145]) by out1.ibm.net (8.8.5/8.6.9) with SMTP id QAA78894 for ; Fri, 17 Apr 1998 16:35:58 GMT Message-ID: <35373E76.5B7D@ibm.net> Date: Fri, 17 Apr 1998 12:35:18 +0100 Reply-To: jmmckel@ibm.net X-Mailer: Mozilla 3.04 (WinNT; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: ACS Computers in Chemistry Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit To Whom It May Concern... and everyone else... Sorry for the mixup on e-mail address related to ACS Computers in Chemistry. It was not possible to get my mail forwarded to my new account (JMMcKel@IBM.NET, or McKelvey@NCSA.UIUC.EDU) The prog chair for Comp Chem is Dominic Ryan, as you noticed in his last e-mail, at RYANMD@MH.US.SBPHRD.COM I will try to be of any assistance possible in this issue. I am still located in Rochester,NY but am now an NCSA employee. I would reiterate that Dominic can still consider posters, as he said. Regards, John McKelvey