From kantor@usptu.oil.ru Fri Oct 17 00:36 EDT 1997 Received: from blackoil.oil.ru for kantor@usptu.oil.ru by www.ccl.net (8.8.3/950822.1) id AAA26212; Fri, 17 Oct 1997 00:36:00 -0400 (EDT) Received: from anv [194.84.208.1] by blackoil.oil.ru with ESMTP (SMTPD32-4.02) id A2A7C8B0232; Fri, 17 Oct 1997 10:38:47 PST8PDT Message-Id: <199710170436.AAA26212@www.ccl.net> From: "Vadim Kantor" Subject: CCL: Optimal Geometry at different temperatures To: CHEMISTRY@www.ccl.net> Date: Fri, 17 Oct 1997 10:35:50 +0500 Dear collegue , Help us, please . We want to get 3 (three) kinds of optimal geometry of group of molecules at different temperatures (for example ,at 223, 273, 323K ). If we write AM1 DFP T=1000M THERMO(223,323,50) ROT=4, than the MOPAC is calculation only 1 optimal geometry for normal conditions and not calculation for others temperatures . May be we must to use others keywords . Thank you. Prosochkina Tatyana kantor@usptu.oil.ru UFA OIL UNIVERSITY , DEPARTMENT OF PHYSICS , From info@microsimulations.com Fri Oct 17 00:34:57 1997 Received: from maple.nis.net for info@microsimulations.com by www.ccl.net (8.8.3/950822.1) id AAA26162; Fri, 17 Oct 1997 00:11:23 -0400 (EDT) Received: from PACKARDBELL1 by maple.nis.net with smtp (Smail3.2.0.95 #21) id m0xM3ef-0010MxC; Fri, 17 Oct 1997 00:04:53 -0400 (EDT) Message-ID: <34470E8F.C7C@microsimulations.com> Date: Fri, 17 Oct 1997 00:07:33 -0700 From: Willie Cui Reply-To: info@microsimulations.com Organization: microsimulations To: CHEMISTRY@www.ccl.net CC: pzucker@microsimulations.com, glin@suffolk.lib.ny.us Subject: DLL or Source code for calculate bond order of conjugated pi system Hi all, We are looking for source code for the calculation of bond order of conjugated pi system. We intend to use it as part of a commercial product. Therefore, compensation includes a moderate cash payment and royalty stream will be available. Following is a brief and overly idealistic specification. We will appreciat any suggestion and reference to any code that related to this. It does not have to meet all the specifications. 1. Using one of the following format for the input file in order of preference, MDL molfile, PDB file, MacroModel .dat file, or MM3 .inp file. 2. Automatically identify conjugated pi-system. 3. Compute the bond orders for all the bonds in conjugatged pi-system. 4. Write out the bond order information to a disk file. 5. Reasonably fast. For a molecule of less than 100 non-hydrogen atoms, it takes less than a second on a Pentium 133Mhz CPU or equivlant. 6. Reasonably accurate. 7. The desired languages are C++, C, or Fortran. 8. Codes have to be well validated and extensively tested for its scientific content. 9. well modulized, well commented, with long and meaning variable names. A well designed class lib. with good objected oriented design will be most desirable. 10.Code have to be clean and complete. 11. Author has the right to sell this code to us and willing to provide necessary technical support to our developer. Thank you all in advance! -- Willie Cui voice: 201-512-0486 MicroSimulations fax: 201-512-0489 478 Green Mountain Road email: info@microsimulations.com Mahwah, NJ 07430 URL: http://www.microsimulations.com From s.hogg@ic.ac.uk Fri Oct 17 06:35:00 1997 Received: from romeo.ic.ac.uk for s.hogg@ic.ac.uk by www.ccl.net (8.8.3/950822.1) id GAA27669; Fri, 17 Oct 1997 06:30:42 -0400 (EDT) Received: from judy.ic.ac.uk [155.198.5.5] by romeo.ic.ac.uk with esmtp (Exim 1.62 #1) id 0xM9fX-0007eB-01; Fri, 17 Oct 1997 11:30:11 +0100 Received: from mtcmsa.mt.ic.ac.uk (root@mtcmsag1.mt.ic.ac.uk [155.198.96.22]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id LAA11090 for ; Fri, 17 Oct 1997 11:29:42 +0100 (BST) Received: from mtcse.mt.ic.ac.uk by mtcmsa.mt.ic.ac.uk (5.x/4.1) id AA14240; Fri, 17 Oct 1997 11:29:40 +0100 X-Received: from helen.mt.ic.ac.uk (dialup-1-13.net.ic.ac.uk) by mtcse.mt.ic.ac.uk; Fri, 17 Oct 1997 11:29:33 +0100 Message-Id: <3.0.3.32.19971017040914.006ece48@155.198.100.1> X-Sender: seth@155.198.100.1 X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Fri, 17 Oct 1997 04:09:14 +0100 To: chemistry@www.ccl.net From: Simon Hogg Subject: 'Retro' modelling hardware - what's happened Now, when everyone on the list seems to want to move to Linux on Intel/PPC/Alpha, or stick with SGI, I wonder what happened to Evans & Sutherland, and more interestingly, HP. Are they no longer any good? Are they no longer value for money? Or do they no longer support Computational Chemistry? Four years ago, I remember the department I was in as an undergraduate bought four HP workstations (don't know model number) to be used for QM calculations (probably Gaussian). At the time, they were the 'bees knees' for number crunching. How do people think they compare now (the bench marks on the web site seem to be 'selective'. Just out of interest ... -- Simon Hogg, Imperial College, London, UK Tel. +44 171 589 5111 ext. 56721 Fax. +44 171 584 3194 Email: s.hogg@ic.ac.uk Glass-List: glass-list@ic.ac.uk From Regis.Gautier@univ-rennes1.fr Fri Oct 17 09:31:15 1997 Received: from mailimailo.univ-rennes1.fr for Regis.Gautier@univ-rennes1.fr by www.ccl.net (8.8.3/950822.1) id JAA28479; Fri, 17 Oct 1997 09:30:38 -0400 (EDT) From: Received: from daniels.univ-rennes1.fr (daniels.univ-rennes1.fr [129.20.128.26]) by mailimailo.univ-rennes1.fr (8.8.5/jtpda-5.2) with SMTP id PAA06579 ; Fri, 17 Oct 1997 15:30:25 +0200 (MET DST) Message-Id: <199710171330.PAA06579@mailimailo.univ-rennes1.fr> X-Authentication-Warning: mailimailo.univ-rennes1.fr: daniels.univ-rennes1.fr [129.20.128.26] didn't use HELO protocol To: chemistry@www.ccl.net cc: rgautier@univ-rennes1.fr Subject: CCL:Visualisation Freeware for Gaussian Output Date: Fri, 17 Oct 97 15:32:03 +0200 Dear CCL readers, I'd like to know if there are any freeware running under Windows, to analyze Gaussian output files. Thanks, -------------------------------------------------------------- Regis GAUTIER, Laboratoire de Chimie du Solide et Inorganique Moleculaire, U.M.R. C.N.R.S 6511, Campus de Beaulieu 35042 Rennes Cedex, France. E-mail: rgautier@univ-rennes1.fr -------------------------------------------------------------- From kantor@usptu.oil.ru Fri Oct 17 00:36 EDT 1997 Received: from blackoil.oil.ru for kantor@usptu.oil.ru by www.ccl.net (8.8.3/950822.1) id AAA26212; Fri, 17 Oct 1997 00:36:00 -0400 (EDT) Received: from anv [194.84.208.1] by blackoil.oil.ru with ESMTP (SMTPD32-4.02) id A2A7C8B0232; Fri, 17 Oct 1997 10:38:47 PST8PDT Message-Id: <199710170436.AAA26212@www.ccl.net> From: "Vadim Kantor" Subject: CCL: Optimal Geometry at different temperatures To: CHEMISTRY@www.ccl.net Date: Fri, 17 Oct 1997 10:35:50 +0500 Dear collegue , Help us, please . We want to get 3 (three) kinds of optimal geometry of group of molecules at different temperatures (for example ,at 223, 273, 323K ). If we write AM1 DFP T=1000M THERMO(223,323,50) ROT=4, than the MOPAC is calculation only 1 optimal geometry for normal conditions and not calculation for others temperatures . May be we must to use others keywords . Thank you. Prosochkina Tatyana kantor@usptu.oil.ru UFA OIL UNIVERSITY , DEPARTMENT OF PHYSICS , From val@nmr1.ioc.ac.ru Sun Oct 19 10:31:40 1997 Received: from nmr1.ioc.ac.ru for val@nmr1.ioc.ac.ru by www.ccl.net (8.8.3/950822.1) id JAA10377; Sun, 19 Oct 1997 09:44:11 -0400 (EDT) Received: from nmr-v.ioc.ac.ru (nmr-v.ioc.ac.ru [193.233.3.213]) by nmr1.ioc.ac.ru (8.6.12/8.6.9) with SMTP id RAA14898 for ; Sun, 19 Oct 1997 17:44:27 +0400 Message-ID: <344A01D2.3A22@nmr1.ioc.ac.ru> Date: Sun, 19 Oct 1997 05:49:22 -0700 From: "Ananikov V.P." Reply-To: val@nmr1.ioc.ac.ru Organization: IOCh X-Mailer: Mozilla 3.0Gold (Win16; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: SUMMARY+?:analytical hessian with ECP Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL'ers, A week ago I asked about the programs that can perform analytical hessian matrix calculations with ECP basis set. I thank to all respondents and here is the summary of the information received: It is already published in JPC, 100,10936 (1996), and this feature will be available in coming Gaussian95 release. Well, quite small summary. (also I received many requests for the summary, but it only means that many people are interesting in this kind of calculations). Also, I would like to ask software developers: What ab-initio packages(excepting G95) will have this feature in the future versions? (if any ;-) best regards, sincerely, Valentin. Valentin P. Ananikov NMR Laboratory N.D. Zelinsky Institute of Organic Chemistry Leninsky Prospect 47 Moscow 117913 Russia e-mail: val@nmr1.ioc.ac.ru Fax (7095) 1355328 Phone (7095) 1359094, (7095) 9383536 From duanx@Picard.ml.wpafb.af.mil Sun Oct 19 23:31:46 1997 Received: from nsrhost.ml.wpafb.af.mil for duanx@Picard.ml.wpafb.af.mil by www.ccl.net (8.8.3/950822.1) id XAA12269; Sun, 19 Oct 1997 23:01:11 -0400 (EDT) Received: from Picard.ml.wpafb.af.mil by nsrhost.ml.wpafb.af.mil with SMTP (1.39.111.2/16.2) id AA024646472; Sun, 19 Oct 1997 23:01:12 -0400 Received: by Picard.ml.wpafb.af.mil (4.1/version) id AA05897; Sun, 19 Oct 97 23:01:12 EDT Date: Sun, 19 Oct 1997 23:01:11 -0400 (EDT) From: Xiaofeng Duan To: CHEMISTRY@www.ccl.net Subject: Convert G94 MO file to GAMESS VEC file? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, all! If I punch MO from the G94 single point calculation, is it possible to convert the MO file to GAMESS VEC file which can be used in GAMESS for guess=moread option? Thanks! **************************************** Xiaofeng Duan, Ph. D. WL/MLBP, Bldg. 654 2941 P St. Ste. 1 Wright-Patterson AFB, OH 45433 (937)255-9164 duanx@Picard.ml.wpafb.af.mil ****************************************