From roth@organik.uni-erlangen.de Mon Mar 25 05:18:36 1996 Received: from faui45.informatik.uni-erlangen.de for roth@organik.uni-erlangen.de by www.ccl.net (8.7.1/950822.1) id EAA27145; Mon, 25 Mar 1996 04:51:20 -0500 (EST) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.70]) by uni-erlangen.de with ESMTP id KAA16289 (8.6.12/7.4f-FAU); for ; Mon, 25 Mar 1996 10:50:56 +0100 Received: (from roth@localhost) by organik.uni-erlangen.de id KAA24569 (8.6.12/7.4f-FAU); for chemistry@www.ccl.net; Mon, 25 Mar 1996 10:50:39 +0100 From: Henryette Roth Message-Id: <199603250950.KAA24569@derioc1.organik.uni-erlangen.de> Subject: CCL:How to get information To: chemistry@www.ccl.net Date: Mon, 25 Mar 96 10:50:38 MET X-Mailer: ELM [version 2.3 PL11] > I would like to know if there are any opportunities > to get information about the table of contents (authors, title, brief summary) > of the latest issues of journals like The tables of contents of journals published by Springer Verlag, e.g. Theor. Chim. Acta and J. Mol.Model., are listed at their WWW-site. (http://www.springer.de). Hope this helps, Henryette Roth ******************************************************************************** * Henryette Roth * * * Computer Chemie Centrum * All opinions expressed by this user ** Inst. f. Org. Chemie I * are well-reasoned and insightful. ** Universitaet Erlangen * Needless to say, they are not those ** Naegelsbachstr. 25 * of his advisor or university. * * 91052 Erlangen * * ******************************************************************************** * roth@organik.uni-erlangen.de ********************************************************************************* From joubert@ext.jussieu.fr Mon Mar 25 05:30:42 1996 Received: from shiva.jussieu.fr for joubert@ext.jussieu.fr by www.ccl.net (8.7.1/950822.1) id EAA27137; Mon, 25 Mar 1996 04:49:48 -0500 (EST) Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.7.3/jtpda-5.2) with ESMTP id KAA13794 for ; Mon, 25 Mar 1996 10:49:42 +0100 (MET) Received: from [134.157.11.17] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Mon, 25 Mar 1996 10:49:41 +0100 Date: Mon, 25 Mar 1996 10:49:41 +0100 X-Sender: joubert@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: joubert@ext.jussieu.fr (laurent JOUBERT) Subject: SUMMARY "F orbitals in H-F programs" Last week, I put this question on the CCL : "It's well known that Gaussian 92 (or 94) can't compute derivatives of integrals using higher than d functions with ECP's. It seems there is the same problem with Gamess, but I'm not sure indeed ... 1) Does anybody know another Hartree-Fock calculations program which can compute these derivatives of integrals ? 2) Stuttgart's ECP's include f orbitals in core for lantanides elements. Does anybody know other ECP's also including f orbitals in core ? (Stevens' ECP's don't include them in core) Thanks in advance for your answers." I thank you very much all who replied. Here are their answers : ******************************************** Dr. P.Th.van Duijnen ******************************************** HONDO-95.3 claims to work up to f-functions. It's available from QCPE. (QCPE is the Quantum Chemistry Program Exchange: qcpe@ucs.indiana.edu) Piet. Dr. P.Th.van Duijnen Dept. of Chemistry University of Groningen Nijenborgh 4 (OMAC) 9747 AG Groningen The Netherlands tel. 31-50-3634373/4235 fax: 31-50-3634296 email: ptvd@chem.rug.nl ************************************************ Dr Cory C. Pye ************************************************ I believe that at least one of MOLPRO 92 or SUPERMOLECULE can do derivatives of f, g, and h-type integrals, probably by a clever use of a recursion formula (?), but I cannot say for sure if this is true or not. With regard to your question about pseudopotentials, I believe that the 'New Jersey' pseudopotentials for Cs-Rn (JCP 93 6654 (1990) ) put the f-s in core but not for Ce-Lu (JCP 100 8145 (1994) ). The 'Los Alamos' pseudopotentials also put the filled f-orbs in the core for the p and d- block elements, but don't seem to exist for the f-block. -Cory Pye ************* ***************** ! Cory C. Pye *** ** ** ** ! Graduate Student and Unpaid Sys Admin ** * **** ! Theoretical and Computational Chemistry ** * * ! cory@bohr.chem.mun.ca ** * * ! http://www.ucs.mun.ca/~cory/index.html *** * * ** ! ***************** ! Les Hartree-Focks ************* ! (Apologies to Montreal Canadien Fans) **************************************************** Dr Kazuo Teraishi **************************************************** GAMESS UK seems to be able to do this. Contact A.J.Beveridge@dl.ac.uk. ** JDA03546@niftyserve.or.jp/Kazuo Teraishi <03/22 11:14> ************************************************************* Dr Bruno Fong-Ponne (Original in French) ************************************************************* Hi, Mr Guy Desmarquets (ChemCad society's representative in France) recently told us about a new ab-initio software. I don't know exactly its features but if you're interested, you can contact him at the following address : 101626.1574@compuserve.com. Hope it'll help. -- Bruno Fong-Ponne LCOPS Universite Claude Bernard tel (+33) 72 43 11 39 43 BD du 11 novembre 1918 fax (+33) 72 43 81 36 F-69622 Villeurbanne e-mail bruno@copssg.univ-lyon1.fr FRANCE ************************************************************************ THAT'S ALL ! Laurent JOUBERT ------------------------------------------------------------------ Laurent JOUBERT Ecole Nationale Superieure de Chimie de Paris Laboratoire d'Electrochimie et de Chimie Analytique 11, rue Pierre et Marie Curie 75231 PARIS CEDEX 05- FRANCE Tel : 44-27-66-94 Fax : 44-27-67-50 E-Mail : joubert@ext.jussieu.fr WWW site : http://www.enscp.jussieu.fr ------------------------------------------------------------------ From owner-chemistry@ccl.net Mon Mar 25 06:18:37 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id FAA28351; Mon, 25 Mar 1996 05:44:08 -0500 (EST) Received: from wn1.sci.kun.nl for gertvh@sci.kun.nl by bedrock.ccl.net (8.7.1/950822.1) id FAA00052; Mon, 25 Mar 1996 05:43:56 -0500 (EST) Received: from mlfsilly.sci.kun.nl by wn1.sci.kun.nl via mlfsilly.sci.kun.nl [131.174.81.1] with ESMTP id LAA10659 (8.6.10/2.14) for <@wn1.sci.kun.nl:CHEMISTRY@ccl.net>; Mon, 25 Mar 1996 11:43:47 +0100 Received: by mlfsilly.sci.kun.nl (940816.SGI.8.6.9/940406.SGI.AUTO) for CHEMISTRY@ccl.net id LAA02199; Mon, 25 Mar 1996 11:47:49 +0100 From: "Gert von Helden" Message-Id: <9603251147.ZM2197@mlfsilly.sci.kun.nl> Date: Mon, 25 Mar 1996 11:47:47 +0100 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@ccl.net Subject: G94 num. second derivatives in Ih Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, I am trying to do a numerical second derivative calc. on a well known molecule in Ih symmetry (C60) using g94 and Becke3LYP. G94 recognizes the symmetry: Stoichiometry C60 Framework group IH[15SG(C4)] Deg. of freedom 2 I though that for calculating the second derivatives the displacment of one atom in x,y,z should be enough. To my surprise, after displacing one atom twice in x,y,z, g94 started displacing another atom. Is that necessary? Is it due to g94's inability to correctly deal with Ih? Or my inability to understand the problem or set options in g94? Any suggestions on how to run the calculation? Thanks for your time, Gert -- Gert von Helden Dept. of molecular and Laser Physics, University of Nijmegen, Netherlands e-mail: gertvh@sci.kun.nl, phone: (+31) 24 3652179, fax: (+31) 24 3653311 From aiz0001@jove.acs.unt.edu Mon Mar 25 09:18:38 1996 Received: from mercury.acs.unt.edu for aiz0001@jove.acs.unt.edu by www.ccl.net (8.7.1/950822.1) id IAA01084; Mon, 25 Mar 1996 08:37:16 -0500 (EST) Received: from jove.acs.unt.edu (jove.acs.unt.edu [129.120.1.41]) by mercury.acs.unt.edu (8.7.1/8.7.1) with ESMTP id HAA14859 for ; Mon, 25 Mar 1996 07:37:15 -0600 (CST) Received: (from aiz0001@localhost) by jove.acs.unt.edu (8.7.1/8.7.1) id HAA12160; Mon, 25 Mar 1996 07:34:55 -0600 (CST) Date: Mon, 25 Mar 1996 07:34:54 -0600 (CST) From: Anita Ilze Zvaigzne To: chemistry@www.ccl.net Subject: Re: CCL: CON-form-er In-Reply-To: <0099FBA0.E43443E0.3377@salve3.salve.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters: The debate on the CCL regarding the correct pronounciation of "conformer" is no longer funny. Can we get back to computational chemistry topics, please? Sincerely, Anita Zvaigzne University of North Texas Health Science Center at Fort Worth From owner-chemistry@ccl.net Mon Mar 25 16:18:43 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id QAA07202; Mon, 25 Mar 1996 16:05:38 -0500 (EST) Received: from utarlg.uta.edu for B314U09@utarlg.uta.edu by bedrock.ccl.net (8.7.1/950822.1) id QAA13661; Mon, 25 Mar 1996 16:05:25 -0500 (EST) From: Received: from utarlg.uta.edu by utarlg.uta.edu (PMDF V5.0-4 #8453) id <01I2RCGYMCHSA2D2YZ@utarlg.uta.edu> for chemistry@ccl.net; Mon, 25 Mar 1996 14:48:02 -0500 (CDT) Date: Mon, 25 Mar 1996 14:47:22 -0500 (CDT) Subject: visualization of molecules To: chemistry@ccl.net Message-id: <01I2RCL3V62EA2D2YZ@utarlg.uta.edu> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, netters, could someone please point me toward a public domain piece of software which could graphically show the geometry of molecules (input would be either Z matrix or cartesians) on Xterm terminals. Thanks in advance: Agnes Derecskei Department of Chemistry University of Texas at Arlington Arlington, TX From owner-chemistry@ccl.net Mon Mar 25 19:18:43 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id SAA08524; Mon, 25 Mar 1996 18:26:58 -0500 (EST) Received: from ALUMNI.laurentian.ca for GUSTAVO@NICKEL.LAURENTIAN.CA by bedrock.ccl.net (8.7.1/950822.1) id SAA15736; Mon, 25 Mar 1996 18:26:57 -0500 (EST) From: Received: from DN-NICKEL by ALUMNI.LAURENTIAN.CA (PMDF V5.0-4 #11369) id <01I2RKB1Z4B40073LU@ALUMNI.LAURENTIAN.CA> for chemistry@ccl.net; Mon, 25 Mar 1996 18:27:53 -0500 (EST) Received: from NICKEL.LAURENTIAN.CA by NICKEL.LAURENTIAN.CA (PMDF V5.0-4 #11369) id <01I2RKAPUP8097CGQ1@NICKEL.LAURENTIAN.CA> for chemistry@ccl.net; Mon, 25 Mar 1996 18:27:48 -0500 (EST) Date: Mon, 25 Mar 1996 18:27:48 -0500 (EST) Subject: CCL: Sammon nonlinear mapping. To: chemistry@ccl.net Message-id: <01I2RKAPUS1U97CGQ1@NICKEL.LAURENTIAN.CA> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hi, I would like to know if anyone can point me to a fortran or c implementation of the Sammon nonlinear mapping algorithm. I seem to be unable to access the address quoted by Barlow and G. Richards [J.Mol.Graphics 13, 1995, p.373-376 + 354.] I am interested in the use of this approach for the 3D to 2D mapping of protein data. Thanks in advance, Gustavo A. Arteca Departement de Chimie et Biochimie, Laurentian University, Ramsey Lake Road, Sudbury, Ontario, Canada P3E 2C6. Tel.: +1-(705)-675 1151 Extension 2117 Fax : +1-(705)-675-4844. E-m.: Gustavo@Nickel.Laurentian.CA