From cmartin@rainbow.uchicago.edu Fri Nov 19 00:27:51 1993 Received: from midway.uchicago.edu for cmartin@rainbow.uchicago.edu by www.ccl.net (8.6.1/930601.1506) id XAA05254; Thu, 18 Nov 1993 23:49:45 -0500 Received: from rainbow.uchicago.edu by midway.uchicago.edu for chemistry@ccl.net Thu, 18 Nov 93 22:49:44 CST Received: by rainbow.uchicago.edu (920330.SGI/920502.SGI) for @midway.uchicago.edu:chemistry@ccl.net id AA08827; Fri, 19 Nov 93 00:01:42 -0600 From: cmartin@rainbow.uchicago.edu (Charles Martin) Message-Id: <9311190601.AA08827@rainbow.uchicago.edu> Subject: Solving the Schr\"odinger Eqn numerically To: chemistry@ccl.net Date: Fri, 19 Nov 1993 00:01:42 -0600 (CST) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 784 Status: R Netters, I am looking for some information on solving the many-electron molecular electronic Schr\"odinger equation using numerical methods which approximate the differential equation and DO NOT make a basis set expansion, I hope that someone can lead to some usefull references, and I will summarize the results here. Thanks Chuck ================================================================== Charles H. Martin email: chm6@quads.uchicago.edu U.S. snail: c/o Freed Group The James Franck Institute and The Department of Chemistry The University of Chicago 5640 South Ellis Avenue Chicago, Illinois 60637 Work: (312) 702-3457 Fax: (312) 702-5863 ================================================================== From tolja@maya.geo.uu.se Fri Nov 19 04:28:01 1993 Received: from columba.udac.uu.se for tolja@maya.geo.uu.se by www.ccl.net (8.6.1/930601.1506) id DAA06431; Fri, 19 Nov 1993 03:42:25 -0500 Received: from maya.geo.uu.se.geo (maya.Geo.UU.SE) by columba.udac.uu.se with SMTP id AA10975 (5.65c8/IDA-1.4.4 for chemistry@ccl.net); Fri, 19 Nov 1993 09:42:18 +0100 Received: by maya.geo.uu.se.geo (4.1/SMI-4.1) id AA10492; Fri, 19 Nov 93 09:37:22 +0100 Date: Fri, 19 Nov 93 09:37:22 +0100 From: tolja@maya.geo.uu.se (Anatoli Belonoshko) Message-Id: <9311190837.AA10492@maya.geo.uu.se.geo> To: chemistry@ccl.net Subject: question X-Charset: LATIN1 X-Char-Esc: 29 Status: R Dear Netters, Does anybody know any fascinating (or just any) examples how MD/MM/ab initio approach/s has helped to discover/predict new materials? Please reply directly to me. Anatoly Belonoshko Uppsala University, Sweden e-mail: tolja@maya.geo.uu.se From thmasson@ulb.ac.be Fri Nov 19 05:28:56 1993 Received: from cc1.kuleuven.ac.be for thmasson@ulb.ac.be by www.ccl.net (8.6.1/930601.1506) id EAA06798; Fri, 19 Nov 1993 04:57:21 -0500 Received: from rc1.vub.ac.be by cc1.kuleuven.ac.be (IBM VM SMTP V2R2) with TCP; Fri, 19 Nov 93 10:56:09 +0100 Received: from is1e.vub.ac.be by rc1.vub.ac.be (4.1/RC1-930922) id AA21009; Fri, 19 Nov 93 10:58:48 +0100 Received: by is1e.vub.ac.be (5.61/BFUCC-920211) id AA25804; Fri, 19 Nov 93 10:59:58 +0100 Date: Fri, 19 Nov 93 10:59:58 +0100 From: thmasson@ulb.ac.be (Masson Thierry) Message-Id: <9311190959.AA25804@is1e.vub.ac.be> To: CHEMISTRY@ccl.net Subject: Re: HONDO on SGI Cc: mercie@cumc.cornell.edu Status: R > There is an old version (7?) ported to the SGI and available through > QCPE. > > The newest version (8.4) combined with KGNGRAF and named Chem - Station > is available from M.Dupuis at IBM. It is suitable for several IBM > platform, but you can port the HONDO part into an SGI with some effort. > > I did it working in an INDIGO R4000 IRIX 4.0.5F. > > I also mailed M. Dupuis a summary of the changes to make the program > compatible with SGI. If necessary, I can ship you a copy of the note and > instruction to compile and load the program. > > Unfortunately, I am not very adept at using makefiles in UNIX so > the procedure is not automatic! > > gus mercier > mercie@cumc.cornell.edu > > These informations coulb be very usefull for the group. Thanks to send them to CHEMISTRY@ccl.net. I have a Hondo 8.1 source code and I look very quickly to it. The main problem I met is the fact that the source code 'int.f' uses REAL*16. SGI compiler doesn't support REAL*16. They are transformed in REAL*8. Do you get an idea about the impact of this approximation on the results ? Have you found a workaround ? Best Regards. ----------------------------------------------------------------------------- SOLVAY SA Thierry Masson DIRECTION CENTRALE TECHNIQUE Direct Phone Line : 32-2-264 29 06 Rue de Ransbeek, 310 Direct Fax Line : 32-2-264 32 75 B-1120 BRUSSELS (BELGIUM) E-Mail : thmasson@ulb.ac.be ----------------------------------------------------------------------------- From noy@tci002.uibk.ac.at Fri Nov 19 09:28:04 1993 Received: from uibk.ac.at for noy@tci002.uibk.ac.at by www.ccl.net (8.6.1/930601.1506) id IAA07832; Fri, 19 Nov 1993 08:51:22 -0500 Received: from tci002.uibk.ac.at by uibk.ac.at with SMTP id AA11912 (5.65c/IDA-1.4.4 for ); Fri, 19 Nov 1993 14:51:12 +0100 Received: by tci002.uibk.ac.at (AIX 3.2/UCB 5.64/CFIBK-2e.AIX) id AA21710; Fri, 19 Nov 1993 14:51:09 +0100 Date: Fri, 19 Nov 1993 14:51:09 +0100 From: noy@tci002.uibk.ac.at (Teerakiat Kerdcharoen) Message-Id: <9311191351.AA21710@tci002.uibk.ac.at> To: chemistry@ccl.net Subject: Summary: KGNMCYL (MD program) Status: R Dear Netters, Some days ago I posted a message and the followings are the original message and summary of the response. sincerely, Noy ------------------------------- original message ------------------------- Dear Netters, Does anybody know where I can get a molecular dynamics program, namely, KGNMCYL mentioned in MOTECC-89 of which implemented by Prof. Lie and Prof. Clementi ? Both FTP site and personal e-mail address are appreciated. Thanks a lot in advance. best wishes, Noy ---------------------------------------------------------------------------- NAME : Teerakiat Kerdcharoen (NOY) ADDRESS : Theoretische Chemie, Innrain 52 a, Universitaet Innsbruck A-6020, Innsbruck, Austria E-MAIL : noy@tci.uibk.ac.at,noy@tci2.uibk.ac.at, noy@tci5.uibk.ac.at : noy@tci6.uibk.ac.at, c72454@tci3.uibk.ac.at, c72454@cx.uibk.ac.at : noy@atc.atccu.chula.ac.th, noy@atc2.atccu.chula.ac.th ( Bangkok ) : teera@chulkn.chula.ac.th ( Bangkok ) : oitkc@cuuc.chula.ac.th ( Bangkok ) RESEARCH : Computer Aided Molecular/Material Design ( CAMMD ) ----------------------------------------------------------------------------- -------------------------------- responses ----------------------------- Dr. Teerakiat Kerdcharoen (NOY), Check out the Appendix of "Reviews in Computational Chemistry," Vol. 4. It describes how to get the program. D. B. Boyd From: BOYD DONALD B (MCVAX0::QSAR) To: FOREIGN TRANSPORT ADDRESSEE (MCDEV1::IN%"noy@tci002.uibk.ac.at") cc: BOYD DONALD B (MCVAX0::QSAR) From root Tue Nov 16 19:37:29 1993 Received: from geneva.ucs.indiana.edu by tci002.uibk.ac.at (AIX 3.2/UCB 5.64/CFIBK-2e.AIX) id AA28253; Tue, 16 Nov 1993 19:37:26 +0100 Message-Id: <9311161837.AA28253@tci002.uibk.ac.at> Received: from PRISM.DECnet by PO5.Indiana.Edu; id AA19144 (5.65c+jsm/2.5.1jsm); Tue, 16 Nov 1993 13:36:18 -0500 Date: Tue, 16 Nov 93 13:37:13 EST From: Subhas Chakravorty X-To: PO5::"noy@tci002.uibk.ac.at" Subject: RE: Molecular Dynamics program To: noy@tci002.uibk.ac.at Status: RO try gin@crs4.it try gina@crs4.it ( gina corongiu & e clementi ) subhas chakravorty ----------------------------------------------------------------- From davide@stinch0.csmtbo.mi.cnr.it Fri Nov 19 12:27:59 1993 Received: from stinch0.csmtbo.mi.cnr.it for davide@stinch0.csmtbo.mi.cnr.it by www.ccl.net (8.6.1/930601.1506) id LAA09523; Fri, 19 Nov 1993 11:34:08 -0500 From: Received: by stinch0.csmtbo.mi.cnr.it (911016.SGI/911001.SGI) for CHEMISTRY@ccl.net id AA19977; Fri, 19 Nov 93 17:22:20 GMT Date: Fri, 19 Nov 93 17:22:20 GMT Message-Id: <9311191722.AA19977@stinch0.csmtbo.mi.cnr.it> To: CHEMISTRY@ccl.net Subject: software for ESR spectra simulation. Status: R Hi, I would like to know which software is available to simulate ESR spectra for known structures of transition metal complexes. Please reply directly to me, I will summarize to the net. Thank you all, Davide ------------------------------------------------------------------- Davide M. Proserpio - Istituto di Chimica Strutturistica Inorganica Universita' di Milano, Via Venezian, 21 - 20133 Milano, Italy phone +39-2-70635120 fax 70635288 - davide@stinch0.csmtbo.mi.cnr.it ------------------------------------------------------------------- From cmartin@rainbow.uchicago.edu Fri Nov 19 12:43:19 1993 Received: from midway.uchicago.edu for cmartin@rainbow.uchicago.edu by www.ccl.net (8.6.1/930601.1506) id LAA09385; Fri, 19 Nov 1993 11:27:57 -0500 Received: from rainbow.uchicago.edu by midway.uchicago.edu for chemistry@ccl.net Fri, 19 Nov 93 10:27:49 CST Received: by rainbow.uchicago.edu (920330.SGI/920502.SGI) for @midway.uchicago.edu:chemistry@ccl.net id AA09790; Fri, 19 Nov 93 11:41:17 -0600 From: cmartin@rainbow.uchicago.edu (Charles Martin) Message-Id: <9311191741.AA09790@rainbow.uchicago.edu> Subject: Fance Applications of Computational Chemistry To: tolja@maya.geo.uu.se Date: Fri, 19 Nov 1993 11:41:16 -0600 (CST) Cc: chemistry@ccl.net X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 956 Status: R Anatoly Belonoshko asks: >Does anybody know any fascinating (or just any) examples how >MD/MM/ab initio approach/s has helped to discover/predict new >materials? I thought some other people might be interested in some recent topical articles. The second to last issue of Discover magazine has an article on the applications of semiempirical and ab initio quantum chemsitry. The latest issue of Scientific American has an article on Computers in Drug Design (I know this should be popular :) Enjoy Chuck ================================================================== Charles H. Martin email: chm6@quads.uchicago.edu U.S. snail: c/o Freed Group The James Franck Institute and The Department of Chemistry The University of Chicago 5640 South Ellis Avenue Chicago, Illinois 60637 Work: (312) 702-3457 Fax: (312) 702-5863 ================================================================== From srheller@asrr.arsusda.gov Fri Nov 19 15:28:02 1993 Received: from asrr.arsusda.gov for srheller@asrr.arsusda.gov by www.ccl.net (8.6.1/930601.1506) id OAA11008; Fri, 19 Nov 1993 14:45:42 -0500 Message-Id: <199311191945.OAA11008@www.ccl.net> Date: 19 Nov 93 14:41:00 EDT From: "STEPHEN R. HELLER" Subject: Software for review To: "chemed-l" cc: "chemistry" , "chminf-l" Status: R 19 November, 1993 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. I now have some packages in hand (see below) and I am looking for people who are willing to review the software. In return for the review you get to keep the software. The review should be completed in 1-2 months. The length of the review is 4-10 double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. If you want to review a particular package please try to give me some (short) reason to choose you over another person. DO NOT SAY YOU WILL REVIEW ANYTHING I HAVE AVAILABLE. Messages with such replies are trashed! I have tried this approach for over two years and it is working reasonably well. (For those who haven't finished your reviews of software sent months and months ago, this last sentence does not apply to you!) As a result, I am continuing this new method to find reviewers using this e-mail/user group system. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. If you don't hear from me within 1-3 days I have chosen someone else to review the particular package. As I get many, many, (too many) replies to this message, please do not respond after 22 November, 1993 (Monday), as I am sure the software will be gone by then. I can be reached on INTERNET (SRHELLER@ASRR.ARSUSDA.GOV). PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE, and FAX NUMBER!!! (I send the software by Federal Express.) Without this information I will not consider your request. Steve Heller The packages I now have are: 1. Lotus Freelance, Release 2. 2. FoxPro for DOS, Version 2.5. 3. FoxPro for Windows, Version 2.5. 4. Scientist - an IBM PC based program from MicroMath designed to fit model equations to experimental data. 5. InPlot, IBM DOS PC based software from Intuitive Software for Science, for high quality plotting and graphics presentation. 6. Instal, IBM DOS PC based software from Intuitive Software for Science, for statistics. 7. Instal, Mac version of above software from Intuitive Software for Science, for statistics. 8. InTend, IBM DOS PC based software from Intuitive Software for Science, for locating and re-ordering chemicals. 9. Kekule, an IBM PC based program for scanning structure diagrams and creating connection tables. From OSMAN@molecular.com Fri Nov 19 19:28:04 1993 Received: from iat.holonet.net for OSMAN@molecular.com by www.ccl.net (8.6.1/930601.1506) id TAA15666; Fri, 19 Nov 1993 19:20:18 -0500 Received: by iat.holonet.net (5.57/Ultrix3.0-C) id AA02686; Fri, 19 Nov 93 16:20:16 -0800 Received: from gimli by jubal.molecular.com (AIX 3.2/UCB 5.64/9393.1) id AA14951; Fri, 19 Nov 1993 16:17:20 -0800 Received: from molecular.com by molecular.com (PMDF V4.2-10 #4639) id <01H5I82KM1YO6TZ2CA@molecular.com>; Fri, 19 Nov 1993 16:20:17 PST Date: Fri, 19 Nov 1993 16:20:17 -0800 (PST) From: "Osman F. G|ner" Subject: Spreadsheet programs on SGI? To: chemistry@ccl.net Cc: osman@mdli.com Message-Id: <01H5I82KMUWI6TZ2CA@molecular.com> X-Vms-To: IN%"chemistry@ccl.net" X-Vms-Cc: IN%"osman@mdli.com",OSMAN Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT Status: R Do you use a spreadsheet program on SGI? If so, which one would you recommend (SoftPC,...)? Any other comments are welcome. Please respond directly to me; I will be glad to summarize the responses to the net... Thanks. --- Osman F. Guner Senior Scientist MDL Information Systems, Inc. Osman@mdli.com