From hrusak@zeus1.ims.ac.jp Wed Apr 24 08:48:40 1996 Received: from zeus1.ims.ac.jp for hrusak@zeus1.ims.ac.jp by www.ccl.net (8.7.1/950822.1) id IAA12637; Wed, 24 Apr 1996 08:41:06 -0400 (EDT) From: Received: by zeus1.ims.ac.jp (4.2/Sony4.2MX) id AA19874; Wed, 24 Apr 96 21:37:58 JST Date: Wed, 24 Apr 96 21:37:58 JST Message-Id: <9604241238.AA19874@zeus1.ims.ac.jp> To: CHEMISTRY@www.ccl.net Dear Netters, Just today I learned, that Gaussian94 versions C and below has some error in the frequency part (at least for the CRAY PLATFORMS). I do not know any details but it seems to be serious, since the computer center in Berlin deleted the the program and is waiting for the revision D. The error seems to show up in the frequency calculations if some point groups were used (C3h etc.). I could not get any details about the failures and thus I would like to ask the broad community, if some body is aware of discrepancies between the calculated (G94) frequencies and numbers obtained by other programs. It was claimed that the RS6000 results are corect and CRAY computers posses wrong (even imaginary) frequencies in the output. Jan Hrusak IMS Okazaki Japan From qibsawea@lgdx02.lg.ehu.es Wed Apr 24 13:48:43 1996 Received: from lgsx01.lg.ehu.es for qibsawea@lgdx02.lg.ehu.es by www.ccl.net (8.7.1/950822.1) id NAA19096; Wed, 24 Apr 1996 13:27:20 -0400 (EDT) Received: from lgdx02.lg.ehu.es by lgsx01.lg.ehu.es (4.1/4.7 ) id AA16153; Wed, 24 Apr 96 19:26:53 +0100 Received: from lcmx94.lc.ehu.es by lgdx02.lg.ehu.es (5.65/4.7) id AA28527; Wed, 24 Apr 1996 19:30:12 +0100 X-Sender: qibsawea@lgdx02.lg.ehu.es (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 24 Apr 1996 19:29:47 +0000 To: chemistry@www.ccl.net From: qibsawea@lgdx02.lg.ehu.es (Pablo Vitoria) Subject: Volume calculation for small molecules Does someone know (or has) a program to calculate the volume of small molecules using as input atomic coordinates, e.g. from CSD data? I'd prefer versions for Mac or PC, although any information about programs for other systems is welcome. Thank you very much for any help Pablo Vitoria -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN Phone: +34 4 4647700 Ext. 2450 ---------------------------------------------------------------------------- ---- From John_Beckerle@quickmail.clemson.edu Wed Apr 24 13:48:48 1996 Received: from CLEMSON.EDU for John_Beckerle@quickmail.clemson.edu by www.ccl.net (8.7.1/950822.1) id MAA18538; Wed, 24 Apr 1996 12:50:36 -0400 (EDT) Received: from quickmail.clemson.edu (quickmail.clemson.edu [130.127.8.57]) by CLEMSON.EDU (8.7.5/8.7.3) with SMTP id MAA08077 for ; Wed, 24 Apr 1996 12:50:31 -0400 (EDT) Message-ID: Date: 24 Apr 1996 12:46:56 -0500 From: "John Beckerle" Subject: ECP Second Derivatives? To: "List CCL" X-Mailer: Mail*Link SMTP-QM 3.0.2 Subject: Time:12:30 PM OFFICE MEMO ECP Second Derivatives? Date:4/24/96 I am trying to calculate the force constants for a Rhodium carbonyl by DFT using the LANL2DZ basis set within Gaussian 94. According to Gaussian, G94 does not have analytic second derivatives for the LANL2DZ basis (with ECP for Rhodium), so the second derivatives are being numerically evaluated. This is taking a long time. Gaussian is working on analytic second derivatives for bases with ECPs for the next major release. I have 3 questions: 1) Is there a rule of thumb for the speed/accuracy differential between numerical and analytic evaluation of derivatives? 2) Does anyone know of an existing package/software/program for analytic second derivatives for LANL2DZ with ECPs? 3) Is there another similar/equivalent basis with ECPs for which analytic second derivatives can be calculated? 4) Any other suggested basis set/theory/package combinations to approach this problem? Thanks, John Beckerle beckerj@clemson.edu From rino@ibc.wustl.edu Wed Apr 24 17:48:45 1996 Received: from wugate.wustl.edu for rino@ibc.wustl.edu by www.ccl.net (8.7.1/950822.1) id RAA20948; Wed, 24 Apr 1996 17:03:58 -0400 (EDT) Received: from ibc.wustl.edu by wugate.wustl.edu (8.6.12/8.6.11) with ESMTP id QAA10731 for ; Wed, 24 Apr 1996 16:03:58 -0500 Received: by ibc.wustl.edu (SMI-8.6/SMI-SVR4) id QAA20112; Wed, 24 Apr 1996 16:03:56 -0500 Date: Wed, 24 Apr 1996 16:03:55 -0500 (CDT) From: Rino Ragno To: Computational Chemistry List Subject: MOZYME Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, I have read about a program called MOZYME, by James J. P. Stewart and I would like to try it. Any of you out there does know anything about it? Thank you Rino <><><><><><><><><><><><><><><><><><><><><><><><><>><><><><><><><><><><><><><><> /\ /\ \/ \/ [] Dr. Rino Ragno E-mail: ragno@kea.caspur.it [] /\ Dip. di Studi di Chimica e Tecnologia or: ragno@axcasp.caspur.it /\ \/ delle Sostanze Biologicamente Attive tel.: 39 6 49913814 \/ [] Universita' degli Studi di Roma FAX: 39 6 49913888 [] [] "La Sapienza" [] /\ Piazzale Aldo Moro, 5 /\ \/ 00185 - ROMA \/ [] I T A L I A [] /\ /\ \/ \/ <><><><><><><><><><><><><><><><><><><><><><><><><>><><><><><><><><><><><><><><> || || \||/ \||/ \/ \/ *************************************************************************** | \ /| | \ N.B. fino al 1 marzo 1997 rivolgersi al seguente indirizzo grazie / | | / (please mail to the following address untill the 1st of March) \ | | / \| *************************************************************************** || || \||/ \||/ \/ \/ ++---------------------------------------------------------------------------++ ++---------------------------------------------------------------------------++ || || || Dr. Rino Ragno E-mail: rino@wucmd.wustl.edu || || Institute for Biomedical Computing or: rino@ibc.wustl.edu || || Center for Molecular Design Phone : 314-362-2273 || || Box 8036, Washington University FAX : 314-362-0234 || || 700 South Euclid Avenue || || St. Louis, Missouri 63110 || || U. S. A. || || || ++---------------------------------------------------------------------------++ ++---------------------------------------------------------------------------++