From tobisch@mailserv.rz.fh-merseburg.de Tue Dec 17 03:10:11 1996 Received: from mailserv.rz.fh-merseburg.de for tobisch@mailserv.rz.fh-merseburg.de by www.ccl.net (8.8.3/950822.1) id CAA00328; Tue, 17 Dec 1996 02:24:04 -0500 (EST) From: "Dr. Sven Tobisch" Message-Id: <9612170722.AA20678@mailserv.rz.fh-merseburg.de> Subject: CCL:G:making G94 on a convex_spp To: CHEMISTRY@www.ccl.net Date: Tue, 17 Dec 1996 08:22:36 +0100 (MEZ) Cc: tobisch@mailserv.rz.fh-merseburg.de (Dr. Sven Tobisch) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear colleagues, i was wondering if there is someone out there who has succesfully installed G94(Rev. B1) on an convex_spp machine. Any hints are highly appreciated. Sven From IJZERMAN@rulgca.LeidenUniv.nl Tue Dec 17 05:10:12 1996 Received: from rulgca.LEIDENUNIV.NL for IJZERMAN@rulgca.LeidenUniv.nl by www.ccl.net (8.8.3/950822.1) id EAA01007; Tue, 17 Dec 1996 04:12:42 -0500 (EST) From: Received: from rulgca.LeidenUniv.nl by rulgca.LeidenUniv.nl (PMDF V5.0-7 #15563) id <01ID42TSQKU80001N4@rulgca.LeidenUniv.nl> for chemistry@www.ccl.net; Tue, 17 Dec 1996 10:13:12 +0100 (MET) Date: Tue, 17 Dec 1996 10:13:12 +0100 (MET) Subject: expert reports To: chemistry@www.ccl.net Message-id: <01ID42TSQPJM0001N4@rulgca.LeidenUniv.nl> X-VMS-To: CCL MIME-version: 1.0 Content-transfer-encoding: 7BIT The Leiden/Amsterdam Center for Drug Research in conjunction with the Leiden Center for Science and Consult announces the publication of two expert reports. 3D Database Searching in Drug Design and Library Design in Combinatorial Chemistry Both reports cover the latest developments in the field, including literature references, information from software vendors, 'electronic' information from newsgroups and Internet home pages, useful addresses, etc. For orders or further information write, fax or email to Dr A.P. IJzerman LACDR, medicinal chemistry PO Box 9502 2300RA Leiden The Netherlands fax 31-71-5274565 email ijzerman@rulgca.leidenuniv.nl  From mbskowro@cyf-kr.edu.pl Tue Dec 17 06:10:15 1996 Received: from info.cyf-kr.edu.pl for mbskowro@cyf-kr.edu.pl by www.ccl.net (8.8.3/950822.1) id FAA01392; Tue, 17 Dec 1996 05:11:11 -0500 (EST) Received: from kinga.cyf-kr.edu.pl (5677@kinga.cyf-kr.edu.pl [149.156.4.10]) by info.cyf-kr.edu.pl (8.8.4/8.8.4) with ESMTP id LAA28848 for ; Tue, 17 Dec 1996 11:10:35 +0100 (MET) Received: (from mbskowro@localhost) by kinga.cyf-kr.edu.pl (8.8.4/8.8.4) id LAA21952 for chemistry@www.ccl.net; Tue, 17 Dec 1996 11:10:33 +0100 (MET) From: Marek Skowronek Message-Id: <199612171010.LAA21952@kinga.cyf-kr.edu.pl> Subject: trans-cis change To: chemistry@www.ccl.net Date: Tue, 17 Dec 1996 11:10:32 +0100 (MET) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear Netters, I I would like to ask you for advice about following problems. I have performed scan calculations for a diherdral angle at the basis set RHF/3-21G* using the Gaussian 94 program. I obtained a dependance of energy against the dihedral angle. There are two minima for both cis and trans form of a molecule and energy barrier between trans and cis. I would like to ask you how to calculate temperature of conformational changes from trans to cis form of the molecule? Second my question is connected with force parameters for molecular mechanics for Amber program. Is it possible to evaluate a force parameter for the dihedral angle from this curve? I should be very grateful for any comments, advice, and hints. Thank you in advance Marek Skowronek From ercolani@utovrm.it Tue Dec 17 10:10:14 1996 Received: from TOVVX1 for ercolani@utovrm.it by www.ccl.net (8.8.3/950822.1) id JAA02407; Tue, 17 Dec 1996 09:10:05 -0500 (EST) From: Date: Tue, 17 Dec 1996 15:01:09 +0200 Message-Id: <96121715010904@utovrm.it> To: chemistry@www.ccl.net Subject: Performance of G94W X-VMS-To: SMTP%"chemistry@www.ccl.net" Dear CCLers, I'm going to buy a new PC with 64 MB RAM and a 4 GB hard disk in order to run G94W. I would like to know what is the best combination of CPU and operating system for this program, among the following: Pentium 200 Mhz with Win95 Pentium 200 Mhz with Win NT 4.0 Pentium Pro 200 Mhz with Win NT 4.0 If you have any experience with G94W on these systems, plese let me know. I' ll summarize if there is enough interest. Gianfranco Prof. Gianfranco Ercolani Dipartimento di Scienze e Tecnologie Chimiche Universita' di Roma Tor Vergata V. della Ricerca Scientifica 00133 Roma---Italy E-mail: ercolani@utovrm.it From qojskd@uscmail.usc.es Mon Dec 9 10:52:14 1996 Received: from uscmail.usc.es for qojskd@uscmail.usc.es by www.ccl.net (8.8.3/950822.1) id KAA20427; Mon, 9 Dec 1996 10:37:00 -0500 (EST) Received: from [193.144.74.34] (qfttsl.usc.es) by uscmail.usc.es (5.67b/1.34) id AA23096; Mon, 9 Dec 1996 16:34:44 +0100 Date: Mon, 9 Dec 1996 16:34:44 +0100 Message-Id: <199612091534.AA23096@uscmail.usc.es> From: "F. Javier Sardina" To: chemistry@www.ccl.net Subject: Freeware for NMR data proccesing Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Mailer: POPmail 2.3b5 Dear colleague: The latest version of the freeware NMR data processing program MestRe-C (1.1.2 for Windows 95) has just been released. It can be retrieved from any of the following anonymous ftp repositories: ftp://qobrue.usc.es/nmr/mestrec ftp.uniovi.es/pub/win95/nmr ftp.rediris.es/software/incoming/science/nmr/mestrec ftp://www.ccl.net/pub/chemistry/software/MS-WINDOWS95/MestRe-C This version is a minor maintenance release that fixes several bugs in the following routines: - Integration. - Phase correction. - Printing. - Data export as ASCII Users of MestRe-C 1.1.1 should upgrade to version MestRe-C 1.1.2. For more information check MestRe-C WWW home page: http://qobrue.usc.es/jsgroup/MestRe-C/MestRe-C.html Happy NMR data processing. F. Javier Sardina F. Javier Sardina Phone: 34-81-591085 Departamento de Quimica Organica 34-81-563100. Ext 14234 Universidad de Santiago de Compostela Fax: 34-81-595012 or 34-81-591091 15706 Santiago de Compostela e-mail: qojskd@usc.es SPAIN http://qobrue.usc.es/jsgroup/Js-eng.html From ccl@www.ccl.net Tue Dec 10 10:52:22 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA04728; Tue, 10 Dec 1996 10:36:45 -0500 (EST) Received: from rune.biokemi.su.se for arne@rune.biokemi.su.se by bedrock.ccl.net (8.8.3/950822.1) id KAA28211; Tue, 10 Dec 1996 10:36:43 -0500 (EST) Received: (from arne@localhost) by rune.biokemi.su.se (8.7/8.7) id QAA01088; Tue, 10 Dec 1996 16:36:23 +0100 (MET) To: CHEMISTRY@ccl.net Subject: Lattice Code for Protein folding studies From: Arne Elofsson Date: 10 Dec 1996 16:36:23 +0100 Message-ID: Dear CCL friends I have a graduate student who is going to some studies of protein folding with simplified lattice models of proteins. Does anyone have (or know about) some program with source code that he can use for a start of his project. sincerely yours arne elofsson -- ----------------------------------------------------------------- From: Arne Elofsson Email: arne@bimbo.biokemi.su.se Tel:+46(0)8-161553 WWW: http://www.biokemi.su.se/~arne/ From alevy@tc.cornell.edu Tue Dec 10 17:08:49 1996 Received: from cornell.edu for alevy@tc.cornell.edu by www.ccl.net (8.8.3/950822.1) id QAA08186; Tue, 10 Dec 1996 16:38:52 -0500 (EST) Received: from [128.84.51.45] (FIREFLY.TC.CORNELL.EDU [128.84.51.45]) by cornell.edu (8.7.5/8.7.3) with SMTP id PAA13665; Tue, 10 Dec 1996 15:49:47 -0500 (EST) X-Sender: alevy@tc.cornell.edu (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 10 Dec 1996 15:53:17 -0400 To: alevy@tc.cornell.edu From: alevy@tc.cornell.edu (Amy Levy) Subject: Workshop on Parallel Solution of PDEs Cc: tc-all@tc.cornell.edu, sn@tc.cornell.edu Bring-Your-Own-Code Workshop on the Parallel Solution of PDEs Sponsored by: Cornell Theory Center Institute for Computer Applications in Science & Engineering Argonne National Laboratory April 14-16, 1997 Registration deadline: March 1, 1997 at Cornell Theory Center Cornell University Ithaca, NY A workshop designed for computational engineers and scientists with an interest in distributed computation for large-scale problems in partial differential equations is announced. The workshop will introduce participants to PETSc, the Portable, Extensible Toolkit for Scientific Computation. It will consist of a day of presentations by PETSc developers and users, and two days of "hands-on" coaching to port codes brought by participants to parallel machines. For additional information, including the registration form, link to: http://www.tc.cornell.edu/Edu/Workshops/PDE.97.Apr/index.html or contact Amy Levy Conference Assistant Cornell Theory Center Telephone: (607) 254-8686 E-mail: alevy@tc.cornell.edu From ccl@www.ccl.net Thu Dec 12 12:09:11 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id LAA21530; Thu, 12 Dec 1996 11:57:30 -0500 (EST) Received: from UICVM.UIC.EDU for U54632@UICVM.UIC.EDU by bedrock.ccl.net (8.8.3/950822.1) id LAA17280; Thu, 12 Dec 1996 11:57:27 -0500 (EST) From: Message-Id: <199612121657.LAA17280@bedrock.ccl.net> Received: from UICVM.UIC.EDU by UICVM.UIC.EDU (IBM VM SMTP V2R2) with BSMTP id 0003; Thu, 12 Dec 96 10:57:27 CST Received: from UICVM (NJE origin U54632@UICVM) by UICVM.UIC.EDU (LMail V1.2a/1.8a) with BSMTP id 9373; Thu, 12 Dec 1996 10:57:24 -0600 Date: Thu, 12 Dec 1996 10:44:51 CST To: Subject: Crystal structure of trimethoprim bound to E. coli DHFR Dear CCLers: I would like to have the coordinates for the crystal structure of trimethoprim bound to E. coli DHFR. It is not available in the PDB. Any suggestions as to where I could find this information, would be highly appreciated. The crystal structure was solved in 1985, and the reference for it is: Mathews,D. A.; Bolin, J. T.; Burridge, J. M.; Filman, D. J.; Volz, K. W.; Kaufman, B. T.; Beddell, C. R>; Champness, J. N.; Stammers, D. K.; Kraut, J.; "Refined crystal structures of Escherichia coli and chicken liver dihydrofolate reductase containing bound trimethoprim" J. Biol. Chem., v 260, 381-391 (1985) If there is sufficient interest, I will summarize the responses for the net. Thanking you, Sincerely, Chaya Duraiswami (email: cdurai1@uic.edu) From polowin@hyper.hyper.com Thu Dec 12 12:12:30 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.8.3/950822.1) id LAA21328; Thu, 12 Dec 1996 11:33:01 -0500 (EST) Received: from hyper.hyper.com (hyper.hyper.com [206.51.24.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id LAA00273; Thu, 12 Dec 1996 11:41:11 -0500 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:CHEMISTRY@www.ccl.net id AA00619; Thu, 12 Dec 96 11:37:26 -0500 Date: Thu, 12 Dec 96 11:37:26 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9612121637.AA00619@hyper.hyper.com> To: somsak@atc.atccu.chula.ac.th (Somsak Tonmunphean), CHEMISTRY@www.ccl.net Subject: Re: CCL:G:How to calculate Bond Order ? > From: somsak@atc.atccu.chula.ac.th (Somsak Tonmunphean) > Date: Thu, 12 Dec 1996 18:55:41 +0000 (WET) > > I am doing my thesis with the subject of QSAR of antimalarial > drugs. My available chemical calculation softwares are Gaussian 92, > Hyperchem release 3, ChemPlus, Alchemy, and Molgen. From some papers, > they calculated bond orders and found that these had good correlations > with activity so I would like to try it but unfortunately I really don't > know how to calculate the bond order of molecules. Does anybody know how > to do so (if possible with the programs I have) ? It is not possible to calculate bond orders automatically with HyperChem, but they can be calculated manually from the density matrices, which can be printed in a log file. The bond order between atoms A and B is the sum of the squares of the elements in the density matrix with rows for atom A's orbitals and columns for atom B's orbitals, or vice versa. If you are doing UHF calculations, you must add the elements of the alpha and beta matrices together before squaring. I tried this for C2H4 as model-built, with an AM1 single-point calculation, and got a C--C bond order of 2.0004. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From nick@cherwell.com Fri Dec 13 12:09:24 1996 Received: from duct.mail.pipex.net for nick@cherwell.com by www.ccl.net (8.8.3/950822.1) id MAA29128; Fri, 13 Dec 1996 12:06:04 -0500 (EST) Received: from cherwell.com by duct.mail.pipex.net with SMTP (PP); Fri, 13 Dec 1996 17:06:03 +0000 Received: from mersey.cherwell.com by cherwell.com (4.1/SMI-4.1) id AA18475; Fri, 13 Dec 96 17:06:13 GMT Message-Id: <1.5.4.32.19961213170526.006d8224@cherwell.com> X-Sender: nick@cherwell.com X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 13 Dec 1996 17:05:26 +0000 To: chemistry@www.ccl.net From: Nick Lynch Subject: Re: CCL:M:Molecular Visualization on SUNs Hi CCLers, > However, I also need a program that will enable >us to build and visualize small molecules. We are developing a Java based program for the rendering and display of chemical structures on the web and within a Java enviroment. Running the Java SDK would enable you to run ChemSymphony locally and also to design web pages which allowed others to view structures within their Java compatible browsers. Further information is available from http://www.cherwell.com/cherwell Best wishes Nick --- --- Nick Lynch PhD | e-mail: nick@cherwell.com Commissioning Editor | Phone: +44 (0)1865 784812 Cherwell Scientific Publishing | Fax: +44 (0)1865 784801 Oxford OX4 4GA, UK | http://www.cherwell.com/cherwell --- --- From jstewart@iti2.net Mon Dec 16 11:47:02 1996 Received: from cougar.iti2.net for jstewart@iti2.net by www.ccl.net (8.8.3/950822.1) id KAA17085; Mon, 16 Dec 1996 10:37:49 -0500 (EST) Received: from gj1-14.iti2.net (gj1-14.iti2.net [208.141.145.14]) by cougar.iti2.net (8.7.6/8.7.3) with SMTP id IAA12904 for ; Mon, 16 Dec 1996 08:37:32 -0700 Message-Id: <199612161537.IAA12904@cougar.iti2.net> X-Sender: jstewart@iti2.net (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 16 Dec 1996 08:37:11 -0700 To: CHEMISTRY@www.ccl.net From: jstewart@iti2.net (James J. P. Stewart) X-Mailer: Recently there have been several messages regarding possible errors in MOPAC 7. These errors were revealed at run-time. I would like to reiterate: MOPAC 7 is NOT intended for production work. It should NOT be used by users. It is intended to be a public-domain source of code for program developers. There are about 300 to 400 known errors in MOPAC 7. The errors that users have reported are known bugs. Many users have asked for bug-fixes for MOPAC 7. These requests will not be honored. MOPAC 7 is not supported code. If users elect to use a program that is known to be buggy, and which is not supported, then user beware - a lot of time has been unecessarily wasted by using MOPAC 7. So why not remove the bugs? All bugs detected in MOPAC 7 have already been removed. The corrected program is called MOPAC 93. This copyrighted program is intended for users. It can be obtained >from the QCPE. There is no license fee for academic users, the license for commercial use is $2,000. Any bugs detected in MOPAC 93 are worked on immediately - in the past three years, there have been 5 bugs detected and fixed, the last bug was corrected about a year ago. Might I make a plea - STOP USING MOPAC 7 !!! It wastes your time and time is valuable - if you want to use MOPAC, then get a copy of MOPAC 93 >from QCPE. If you find any bugs in that, then let me know, and I'll be happy to repond. Jimmy Stewart From jstewart@iti2.net Mon Dec 16 11:47:08 1996 Received: from cougar.iti2.net for jstewart@iti2.net by www.ccl.net (8.8.3/950822.1) id KAA17077; Mon, 16 Dec 1996 10:35:50 -0500 (EST) Received: from gj1-14.iti2.net (gj1-14.iti2.net [208.141.145.14]) by cougar.iti2.net (8.7.6/8.7.3) with SMTP id IAA12855 for ; Mon, 16 Dec 1996 08:35:32 -0700 Message-Id: <199612161535.IAA12855@cougar.iti2.net> X-Sender: jstewart@iti2.net (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 16 Dec 1996 08:35:11 -0700 To: CHEMISTRY@www.ccl.net From: jstewart@iti2.net (James J. P. Stewart) Subject: MOPAC 7 and MOPAC 93 X-Mailer: Recently there have been several messages regarding possible errors in MOPAC 7. These errors were revealed at run-time. I would like to reiterate: MOPAC 7 is NOT intended for production work. It should NOT be used by users. It is intended to be a public-domain source of code for program developers. There are about 300 to 400 known errors in MOPAC 7. The errors that users have reported are known bugs. Many users have asked for bug-fixes for MOPAC 7. These requests will not be honored. MOPAC 7 is not supported code. If users elect to use a program that is known to be buggy, and which is not supported, then user beware - a lot of time has been unecessarily wasted by using MOPAC 7. So why not remove the bugs? All bugs detected in MOPAC 7 have already been removed. The corrected program is called MOPAC 93. This copyrighted program is intended for users. It can be obtained >from the QCPE. There is no license fee for academic users, the license for commercial use is $2,000. Any bugs detected in MOPAC 93 are worked on immediately - in the past three years, there have been 5 bugs detected and fixed, the last bug was corrected about a year ago. Might I make a plea - STOP USING MOPAC 7 !!! It wastes your time and time is valuable - if you want to use MOPAC, then get a copy of MOPAC 93 >from QCPE. If you find any bugs in that, then let me know, and I'll be happy to repond. Jimmy Stewart From linaras@UMDNJ.EDU Tue Dec 17 13:10:18 1996 Received: from njmsa.umdnj.edu for linaras@UMDNJ.EDU by www.ccl.net (8.8.3/950822.1) id MAA13788; Tue, 17 Dec 1996 12:42:37 -0500 (EST) Message-Id: <199612171742.MAA13788@www.ccl.net> Received: by njmsa.umdnj.edu (1.37.109.20/16.2) id AA290774558; Tue, 17 Dec 1996 12:42:38 -0500 From: Charilaos Linaras Subject: Kinetic data for reaction To: chemistry@www.ccl.net Date: Tue, 17 Dec 1996 12:42:38 -0500 (EST) X-Mailer: ELM [version 2.4 PL25] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi, I am looking for kinetic data (Arrhenius constant and activation energy) for the reaction : Na+ + e -> Na ^ | (sodium ion) Any literature references would work too. Thank you in advance, Harry E. Linaras, Department of Chemical Engineering, New Jersey Institute of Technology, Newark, N.J. U.S.A. From qftramos@usc.es Tue Dec 17 14:10:18 1996 Received: from uscmail.usc.es for qftramos@usc.es by www.ccl.net (8.8.3/950822.1) id NAA15180; Tue, 17 Dec 1996 13:42:06 -0500 (EST) Received: by uscmail.usc.es (5.67b/1.34) id AA01757; Tue, 17 Dec 1996 19:41:35 +0100 Date: Tue, 17 Dec 1996 19:41:34 +0100 (MET) From: Antonio Fernandez Ramos To: Lista computacional Subject: CIS-MP2 and CAS calculations Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters: I would like to know 1)if is possible to do single points CIS-MP2 calculations with G94. 2)if is possible restart a CAS calculation in a specific iteration. Antonio Fernandez Ramos E-mail:qftramos@usc.es Dept. de Quimica Fisica Facultade de Quimica Avda das Ciencias s/n 15706 Santiago de Compostela SPAIN From qibvigap@lg.ehu.es Tue Dec 17 14:20:12 1996 Received: from lgsx01.lg.ehu.es for qibvigap@lg.ehu.es by www.ccl.net (8.8.3/950822.1) id OAA15567; Tue, 17 Dec 1996 14:04:40 -0500 (EST) Received: from lgdx02.lg.ehu.es by lgsx01.lg.ehu.es (4.1/4.7 ) id AA09530; Tue, 17 Dec 96 20:03:46 GMT Received: by lgdx02.lg.ehu.es (5.65/4.7) id AA18746; Tue, 17 Dec 1996 20:12:36 GMT Date: Tue, 17 Dec 1996 20:12:35 +0000 (WET) From: Pablo Vitoria Garcia X-Sender: qibvigap@lgdx02 To: ccl Subject: Program to superpose and fit several crystal fragments. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear fellows, i am looking for software (free, if that's possible) that superpose and fit several slightly different conformations of the same molecule in different crystals, in order to see the different arrangement of the molecules in the crystals. Could anyone help me? Thanks a lot pablo ----------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lgdx02.lg.ehu.es Phone: +34 4 4647700 Ext. 2450 -------------------------------------------------------------------------------- From rkirby@ortech.on.ca Tue Dec 17 17:10:20 1996 Received: from ortech.on.ca for rkirby@ortech.on.ca by www.ccl.net (8.8.3/950822.1) id QAA17984; Tue, 17 Dec 1996 16:29:41 -0500 (EST) Received: by gateway.ortech.on.ca id <23559>; Tue, 17 Dec 1996 16:30:50 -0500 From: Robert Kirby To: "'smtp:CHEMISTRY@www.ccl.net'" Subject: RE: Gamess Basis Set INput Date: Tue, 17 Dec 1996 16:33:00 -0500 Message-Id: <96Dec17.163050est.23559@gateway.ortech.on.ca> Encoding: 19 TEXT X-Mailer: Microsoft Mail V3.0 CCL, Does anyone have a handy example of a GAMESS input file in which they placed their own basis sets. I am having some trouble getting GAMESS to take some of my own basis sets and wish to sort out whether it is my format or input template that is in error. Thanks Robert A. Kirby, Ph. D. Manager, Molecular Drug Design and Discovery, ORTECH Corporation, 2395 Speakman Drive, Mississauga, Ontario, Canada. L5K 1B3 tel# 905-822-4111 ext 615 fax# 905-823-1446 e-mail rkirby@ortech.on.ca