From takasima@indy.mol.taisho.co.jp Tue Mar 25 06:31:39 1997 Received: from mail0.iij.ad.jp for takasima@indy.mol.taisho.co.jp by www.ccl.net (8.8.3/950822.1) id FAA28054; Tue, 25 Mar 1997 05:37:35 -0500 (EST) Received: from uucp1.iij.ad.jp (uucp1.iij.ad.jp [202.232.2.201]) by mail0.iij.ad.jp (8.8.5+2.7Wbeta5/3.5Wpl4-MAIL) with SMTP id TAA12057 for ; Tue, 25 Mar 1997 19:37:30 +0900 (JST) Received: (from uucp@localhost) by uucp1.iij.ad.jp (8.6.12+2.4W/3.3W9-UUCP) with UUCP id TAA05208 for chemistry@www.ccl.net; Tue, 25 Mar 1997 19:37:30 +0900 Received: from sun02.mol.taisho.co.jp (sun02.taisho.co.jp [202.22.77.1]) by taisho.taisho.co.jp (8.6.12+2.4W/3.4W2) with SMTP id SAA01507 for ; Tue, 25 Mar 1997 18:27:44 +0900 Received: from indy.mol.taisho.co.jp by sun02.mol.taisho.co.jp (4.1/6.4J.6-taisho) id AA04079; Tue, 25 Mar 97 18:29:11 JST Received: by indy.mol.taisho.co.jp (940816.SGI.8.6.9/940406.SGI) id SAA12385; Tue, 25 Mar 1997 18:21:13 +0900 Date: Tue, 25 Mar 1997 18:21:13 +0900 From: takasima@indy.mol.taisho.co.jp (Hajime Takashima) Message-Id: <199703250921.SAA12385@indy.mol.taisho.co.jp> To: chemistry@www.ccl.net Subject: large scale SCF calculation Dear CCLers, I am looking for a SCF calculation with more than 1000 basis functions. Does anyone know references? Thanks in advance. Hajime Takashima Molecular Science Lab. Medicinal Research Laboratories, Taisho Pharmaceutical Co., Ltd. takasima@mol.taisho.co.jp From inge.muszynski@uni-tuebingen.de Tue Mar 25 08:31:41 1997 Received: from outmail.zdv.uni-tuebingen.de for inge.muszynski@uni-tuebingen.de by www.ccl.net (8.8.3/950822.1) id IAA28938; Tue, 25 Mar 1997 08:29:25 -0500 (EST) Received: from by outmail.zdv.uni-tuebingen.de (4.1/ZDV-Uni-Tuebingen-1.0) id AB03856; Tue, 25 Mar 97 14:29:18 +0100 Received: from commlink.zdv.uni-tuebingen.de by mailserv.uni-tuebingen.de with SMTP (PP); Tue, 25 Mar 1997 14:21:09 +0100 Received: from Artemis.pharm.chemie.uni-tuebingen.de (artemis.pharm.chemie.uni-tuebingen.de [134.2.68.20]) by commlink.zdv.uni-tuebingen.de (8.6.12/8.6.12) with SMTP id OAA19411 for ; Tue, 25 Mar 1997 14:21:00 +0100 Date: Tue, 25 Mar 1997 14:21:00 +0100 Message-Id: <199703251321.OAA19411@commlink.zdv.uni-tuebingen.de> X-Sender: cpcmu01@mailserv.uni-tuebingen.de X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Inge Muszynski Subject: superdelocalizability Dear CCl's, does anybody can tell me how to calculate donor and acceptor superdelocalizabilities by MOPAC 6.0 with the AM1 Hamiltonian? What keywords or combination of keywords do you need? Many thanks in advance. Inge Muszynski Univerity of Tuebingen Germany From chall003@maroon.tc.umn.edu Tue Mar 25 10:31:41 1997 Received: from mhub2.tc.umn.edu for chall003@maroon.tc.umn.edu by www.ccl.net (8.8.3/950822.1) id JAA29457; Tue, 25 Mar 1997 09:34:23 -0500 (EST) Received: from maroon.tc.umn.edu by mhub2.tc.umn.edu; Tue, 25 Mar 97 08:34:22 -0600 Received: by maroon.tc.umn.edu; Tue, 25 Mar 97 08:34:22 -0600 Date: Tue, 25 Mar 1997 08:34:21 -0600 (CST) From: Matt Challacombe To: chemistry@www.ccl.net cc: takasima@mol.taisho.co.jp Subject: Re: large scale SCF calculation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Hajime and CCLers, We have recently completed very large Hartree-Fock calculations on charybdotoxin and a monomer of the P53 teramerization domain. At the RHF/3-21G level of theory and with 698 atoms, the P53 calculation involved 3836 basis functions, achieved a precision of 1 microhartree, and was carried out on an IBM RS6000 model 590 with 512 MB RAM. You can find further details of these calculations on JCPExpress at http://jcp.uchicago.edu/008713/ and http://jcp.uchicago.edu/026722/. I believe this is the largest non-empirical HF calculation of C1 symmetry carried out with rigorous methods. I would like to hear accounts of larger calculations (HF or DFT), including those achieved with parallel technologies. Sincerely, Matt Dr. Matt Challacombe mf10111@msi.umn.edu > > Dear CCLers, > > I am looking for a SCF calculation with more than 1000 > basis functions. Does anyone know references? > > Thanks in advance. > > > Hajime Takashima > Molecular Science Lab. > Medicinal Research Laboratories, Taisho Pharmaceutical Co., Ltd. > takasima@mol.taisho.co.jp From dalke@ks.uiuc.edu Tue Mar 25 21:31:47 1997 Received: from london.ks.uiuc.edu for dalke@ks.uiuc.edu by www.ccl.net (8.8.3/950822.1) id VAA08542; Tue, 25 Mar 1997 21:11:09 -0500 (EST) Received: from juneau.ks.uiuc.edu by london.ks.uiuc.edu with ESMTP (1.37.109.20/16.2 [TBG Mods]) id AA115822271; Tue, 25 Mar 1997 20:11:11 -0600 Received: by juneau.ks.uiuc.edu (940816.SGI.8.6.9) id UAA00697; Tue, 25 Mar 1997 20:11:13 -0600 Date: Tue, 25 Mar 1997 20:11:13 -0600 Message-Id: <199703260211.UAA00697@juneau.ks.uiuc.edu> From: Andrew Dalke To: chemistry@www.ccl.net Subject: ANNOUNCE: VMD 1.2b1 (molecular visualization) Hello, We would like to announce a new version of VMD, a molecular visualization and analysis program. This is version 1.2b1 and is the first version that can run with OpenGL and on non-SGIs. For more information about VMD see its home page at http://www.ks.uiuc.edu/Research/vmd/ or the ftp site at ftp://ftp.ks.uiuc.edu/pub/mdscope/vmd/ . VMD comes with complete source (no license or fee needed) as well as procompiled binaries for IRIX 5.x/6.x (based on GL), HP-UX 9/10 (based on Mesa/OpenGL), and Linux (based on Mesa/OpenGL). The web page describes many of its capabilities, but the ones I think are of key interest to this list are that VMD: Implements most standard representation methods Animate trajectories, including DCD and Amber files as well as ... Gaussian output (and others) automatically translated by Babel Outputs to VRML, POV-Ray, Raster3D, Radiance, Postscript and others Extensive Tcl-based scripting language for molecular analysis If there are questions about VMD, please send them to us at vmd@ks.uiuc.edu. Andrew Dalke dalke@ks.uiuc.edu From ccl@www.ccl.net Mon Mar 24 15:31:30 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA24549; Mon, 24 Mar 1997 14:50:01 -0500 (EST) Received: from hrz-fserv7.hrz.uni-kassel.de for gdanitz@hrz-serv1.hrz.uni-kassel.de by bedrock.ccl.net (8.8.3/950822.1) id OAA00768; Mon, 24 Mar 1997 14:49:55 -0500 (EST) Received: from hrz-serv1.hrz.uni-kassel.de (hrz-serv1.hrz.uni-kassel.de [141.51.192.30]) by hrz-fserv7.hrz.uni-kassel.de (8.8.5/8.8.5) with ESMTP id UAA41056 for ; Mon, 24 Mar 1997 20:49:55 +0100 Received: (from gdanitz@localhost) by hrz-serv1.hrz.uni-kassel.de (8.8.5/8.8.5) id UAA27512 for chemistry@ccl.net; Mon, 24 Mar 1997 20:49:45 +0100 From: Robert Gdanitz Message-Id: <199703241949.UAA27512@hrz-serv1.hrz.uni-kassel.de> Subject: Influence of small physical effects on De of N2 To: chemistry@ccl.net (Computational Chemistry List) Date: Mon, 24 Mar 1997 20:49:44 +0100 (MEZ) X-Mailer: ELM [version 2.4 PL24 PGP3 *ALPHA*] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear Netters: has anybody recently performed a calculation to estimate the influence of relativity and Born-Oppenheimer breakdown on a classical benchmark case like the dissociation energy (De) of molecular nitrogen (N2)? In this case, of course, these effects can expected to be below chemical accuracy (approx. 1 kcal/mol). However, since quantum chemical calculations are becoming more accurate, these small effects may become important in the future. If there is enough interest, I will summerize on the net. Regards, Robert -- +-----+ Robert J. Gdanitz email: gdanitz@hrz.uni-kassel.de | GhK | Gesamthochschule Kassel Tel.: +(49) 561-804-4120 | | Fachbereich 18 (Physik) Fax: +(49) 561-804-4006 +-----+ D-34109 Kassel, Germany From gadre@chem.unipune.ernet.in Tue Mar 25 07:19:40 1997 Received: from sangam.ncst.ernet.in for gadre@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id GAA28297; Tue, 25 Mar 1997 06:11:11 -0500 (EST) Received: from iucaa (iucaa.ernet.in [144.16.31.4]) by sangam.ncst.ernet.in (8.7.5) with SMTP id QAA07713 for ; Tue, 25 Mar 1997 16:47:32 +0530 (GMT+05:30) Received: from unipune.ernet.in by iucaa (5.65v3.2/SMI-4.1) id AA25754; Tue, 25 Mar 1997 16:39:12 +0500 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.7.5/SMI-SVR4.1.0) id QAA05935; Tue, 25 Mar 1997 16:39:46 -0500 (GMT) Received: by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id RAA22635; Tue, 25 Mar 1997 17:46:50 -0500 Date: Tue, 25 Mar 1997 17:46:50 -0500 From: gadre@chem.unipune.ernet.in (Prof. Shridhar R. Gadre) Message-Id: <199703252246.RAA22635@chem.unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: XII ICCCRE : China and Korea Dear Friends : We are organising XII th international conference on "Computers in Chemical Research and Education" at Pune, India from January 5-9, 1998. The topics of conference include Quantum chemistry/ab-initio calculations, semiempirical calculations, parallelization techniques in chemistry, molecular dynamics, electronic conferencing, chemical database, drug design, QSAR, Computers in chemical education, Newer methods/algorithms in chemistry etc. We have approached several researchers from various parts of world and we are getting good response. However, we are unable to reach scientists >from china and Korea. Can you suggest prospective participants and their e-mail addresses from these countries? Thank you very much. Shridhar Gadre Department of Chemistry University of Pune Pune 411 007 India