From chemistry-request@server.ccl.net Wed Jun 9 03:32:21 1999 Received: from arnold.chem.uoa.gr (arnold.chem.uoa.gr [195.134.76.50]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA17413 for ; Wed, 9 Jun 1999 03:32:20 -0400 Received: from localhost (jkerk@localhost) by arnold.chem.uoa.gr (8.8.8/8.8.8) with SMTP id KAA05019 for ; Wed, 9 Jun 1999 10:20:27 +0300 (EET DST) Date: Wed, 9 Jun 1999 10:20:27 +0300 (EET DST) From: John Kerkines To: chemistry@ccl.net Subject: Images & Multimedia for Quantum Chemistry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members, Can anybody point me to any links or Internet Resources that have available images, videos etc. regarding special topics in quantum chemistry like, Hartree-Fock, CI, Basis Sets, etc. Regards, ************************************************************ * Ioannis S. Kerkines * * M.Sc. Student in Physical Chemistry * * Department of Chemistry / University of Athens * * Panepistimiopolis Tel: ++30 1 727-4569, 727-4551 * * Zografou, 157 10 FAX: ++30 1 723-3219 (attn:) * * HELLAS (Greece) Email: jkerk@arnold.chem.uoa.gr * ************************************************************ From chemistry-request@server.ccl.net Wed Jun 9 03:40:28 1999 Received: from arnold.chem.uoa.gr (arnold.chem.uoa.gr [195.134.76.50]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA17509 for ; Wed, 9 Jun 1999 03:40:27 -0400 Received: from localhost (jkerk@localhost) by arnold.chem.uoa.gr (8.8.8/8.8.8) with SMTP id KAA05039 for ; Wed, 9 Jun 1999 10:28:29 +0300 (EET DST) Date: Wed, 9 Jun 1999 10:28:28 +0300 (EET DST) From: John Kerkines Reply-To: John Kerkines To: chemistry@ccl.net Subject: Summary: Atomic RHF Wavefunctions Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII About two weeks ago I posted the following question: ---------------- Dear CCL, Often, most RHF wavefunctions for atoms have to be written as linear combinations of a few Slater determinants for the RHF wavefunction to maintain the correct spatial and spin symmetry, especially in excited states of atoms. Since the coefficients of these Slater determinants are determined by the momentum coupling schemes (Clebsch-Gordan, etc.), I was wondering if there exists a computer program or a written compilation (in paper or electronic form) of these wavefunctions for let's say the low-lying electronic states of each atom (but not only for the ground ones). I'll summarize the replies for the list. --------------- I got three replies. They gave me a lot of information, but the compilation I was looking for does not seem to exist(?), although I would bet that there exists somewhere. Thanks a lot to: Dave Heisterberg Jack Smith Frank Neese Norman Santora --------------- From: David Heisterberg To: jkerk@arnold.chem.uoa.gr Subject: Re: CCL:Atomic RHF Wavefunctions The Computer Physics Communications (CPC) program library has codes that do this. I think Elsevier owns the journal and library now. Dave Heisterberg -------------- From: "Smith JA (Jack)" To: 'John Kerkines' Subject: RE: Atomic RHF Wavefunctions I don't know if this helps, but I have a set of old FORTRAN subroutines for generating/indexing/retrieving Clebsch-Gordon coefficients (written as part of an atomic STO integral package). They use a completely recursive algorithm, so they work for any l-m quantum numbers. - Jack --------------- From: Frank Neese To: John Kerkines Subject: Re: CCL:Atomic RHF Wavefunctions Hi John, there is a slight problem in that there so many different vector coupling schemes around that all lead to the same wavefunction but different values for the coupling coefficients. If you are not afraid to convert back and forth two references that pop into my mind are the GAMESS manual (obtainable from the GAMESS homepage) and the book "A General SCF Theory" written by R. Carbo and Riera. I think there also is a book "The self consisten field" or so - again edited by Carbo around 1980 - which I seem to remember had an article with a pretty large compilation of vector coupling coefficients. Sorry for not being more precise at the moment. Good luck, Frank --------------------- ************************************************************ * Ioannis S. Kerkines * * M.Sc. Student in Physical Chemistry * * Department of Chemistry / University of Athens * * Panepistimiopolis Tel: ++30 1 727-4569, 727-4551 * * Zografou, 157 10 FAX: ++30 1 723-3219 (attn:) * * HELLAS (Greece) Email: jkerk@arnold.chem.uoa.gr * ************************************************************ From chemistry-request@server.ccl.net Wed Jun 9 07:15:18 1999 Received: from cfalfa.chfi.unipd.it (cfalfa.chfi.unipd.it [147.162.53.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id HAA19882 for ; Wed, 9 Jun 1999 07:15:16 -0400 Received: by cfalfa.chfi.unipd.it; (5.65v3.2/1.1.8.2/02Nov95-0925AM) id AA04002; Wed, 9 Jun 1999 12:10:31 GMT Date: Wed, 9 Jun 1999 12:10:30 +0000 (GMT) From: Steve Todd To: chemistry@ccl.net Subject: summary : multipart xyz file animation Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thanks to everyone for their very prompt replies. My original message requested information about software that could display and animate big multipart xyz files. I recieved many replies and have tried a few different packages before deciding to use the java based JMol as it includes full source code and is fast and portable. The other packages mentioned in replies were : XMol gOpenMol MacMolPlt (Mac only) Insight II VU VMD Xmakemol Thanks for replies go to : Dan Gezelter Leif Laaksonen Brett Bode Elmar Gerwalin Meike Martin Leboeuf Anselm Horn Sergei Izrailev Eric Schwegler Toomas Tam Stefan Fau Cheers everyone... Steve Email: S.Todd@chfi.unipd.it Snailmail: Steve Todd c/o Gruppo di Chimica Teorica Dipartimento di Chimica Fisica Universita' degli Studi di Padova Via Loredan 2 I-35131 Padova Italy From chemistry-request@server.ccl.net Wed Jun 9 10:10:00 1999 Received: from aleph.net.uniovi.es (aleph.net.uniovi.es [156.35.11.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA21736 for ; Wed, 9 Jun 1999 10:09:48 -0400 Received: from pinon.ccu.uniovi.es by aleph.net.uniovi.es (PMDF V5.1-11 #30226) with ESMTP id <01JC7AI6TG8W00S1V6@aleph.net.uniovi.es> for chemistry@ccl.net; Wed, 9 Jun 1999 16:03:16 +0200 (MET) Received: (from pueyo@localhost) by pinon.ccu.uniovi.es (8.9.2/8.9.2) id QAA20560; Wed, 09 Jun 1999 16:03:15 +0200 (METDST) Date: Wed, 09 Jun 1999 16:03:15 +0200 (METDST) From: Victor Lua~na Subject: Re: CCL:Summary: Atomic RHF Wavefunctions To: chemistry@ccl.net, owner-chemistry@server.ccl.net Cc: pueyo@pinon.ccu.uniovi.es Message-id: <199906091403.QAA20560@pinon.ccu.uniovi.es> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit > From: John Kerkines > Subject: CCL:Summary: Atomic RHF Wavefunctions > > Often, most RHF wavefunctions for atoms have to be written as linear > combinations of a few Slater determinants for the RHF wavefunction to > maintain the correct spatial and spin symmetry, especially in excited > states of atoms. Since the coefficients of these Slater determinants are > determined by the momentum coupling schemes (Clebsch-Gordan, etc.), I was > wondering if there exists a computer program or a written compilation (in > paper or electronic form) of these wavefunctions for let's say the > low-lying electronic states of each atom (but not only for the ground > ones). > --------------- > I got three replies. They gave me a lot of information, but the > compilation I was looking for does not seem to exist(?), although I would > bet that there exists somewhere. The best original reference is, perhaps: * G. L. Malli and J. P. Olive, J. Chem. Phys. 43 (1965) 861. * G. L. Malli and J. P. Olive, Technical Report, LMSS (Laboratory of Molecular Structure and Spectroscopy), p. 257-294, 1962-63, University of Chicago. The vector coupling coefficients there are adapted to Rothaan-Bagus' P and Q SCF equations. You will find the coupling coefficients for all (2S+1)L Russell-Saunders terms occurring in any s(i)p(j)d(k) of f(n) configuration. Several versions of the Roothaan's lab. original SCF codes can be found. QCPE, for instance, carries R. M. Pitzer's atmscf (QCPE #587). On the other hand, if you are interested in calculations using STO basis, don't miss the excellent basis developed by Koga et al.: * T. Koga, S. Watanabe, K. Kanyayama, R. Yasuda, and A. J. Thakkar, J. Chem. Phys. 103 (1995) 3000. Regards, Victor Lua~na -- HomePage %%http://www3.uniovi.es/~quimica.fisica/qcg/vlc/luana.html%% +----------------------------------------------+ +---^---/ / ! Victor Lua~na ! | ~ / Just in case ! Departamento de Quimica Fisica y Analitica ! | | you don't ! Universidad de Oviedo, 33006-Oviedo, Spain ! < / remember ! e-mail: %%victor@carbono.quimica.uniovi.es%% ! | / where Oviedo ! phone: (34)-8-5103491 fax: (34)-8-5103125 ! |____ ___/ is ;-) +----------------------------------------------+ \/ From chemistry-request@server.ccl.net Wed Jun 9 11:34:26 1999 Received: from c008.paix.cp.net (c008-h017.c008.sfo.cp.net [209.228.14.206]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA22630 for ; Wed, 9 Jun 1999 11:34:25 -0400 Message-Id: <199906091534.LAA22630@server.ccl.net> Received: (cpmta 13074 invoked from network); 9 Jun 1999 08:28:05 -0700 Received: from unknown (HELO pcb4122.univ-lemans.fr) (193.52.30.155) by smtp.cristal.org with SMTP; 9 Jun 1999 08:28:05 -0700 X-Sent: 9 Jun 1999 15:28:05 GMT X-Sender: pop@mail.cristal.org X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.1 Date: Wed, 09 Jun 1999 17:34:45 +0200 To: chemistry@ccl.net From: Armel Le Bail Subject: ESPOIR 2.00 release for crystal structure solution Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" The new ESPOIR 2.0 release has passed successfully the SDPD Round Robin sample II test (tetracycline hydrochloride) by the molecular replacement method. It can now be considered as a serious competitor in this field as well as in the Monte Carlo from "scratch" field. It is still proposed under the GNU license (source available, business and modifications possible if the source remains open) at : http://www.cristal.org/sdpd/espoir/ In fact, available competitors are few (PowderSolve, Endeavour, Promet...), though many others have produced results (OCTOPUS, GAP, DRUID, ROTSEARCH....) and ESPOIR is the only open code on the market (FORTRAN). Best, and have fun with it, Armel Le Bail - Universite du Maine, Laboratoire des Fluorures, CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France http://www.cristal.org/ From chemistry-request@server.ccl.net Wed Jun 9 14:16:18 1999 Received: from pakistanmail.com (root@pakistanmail.hypercon.com [198.64.247.68]) by server.ccl.net (8.8.7/8.8.7) with SMTP id OAA24147 for ; Wed, 9 Jun 1999 14:16:17 -0400 From: peghaam@pakistanmail.com Received: from pakistanmail.com ([198.64.247.68]) by pakistanmail.com ; Wed, 09 Jun 1999 18:07:08 -0000 Sender: peghaam@pakistanmail.com Reply-to: peghaam@pakistanmail.com To: CHEMISTRY@ccl.net Date: Wed, 9 Jun 1999 18:07:08 GMT Subject: Docking inhibitors Message-id: <375ead4c.4c35.0@pakistanmail.com> X-User-Info: 203.128.252.8 We have found on the basis of in vitro studies some inhibitors of a particular enzyme. The crystal structures of enzyme and inhibitors are available. We want to dock those inhibitors on enzyme in order to discover interactions b/w ligands and enzyme. Can any body point out the software(s) preferably freeware for this kind of study. Kamran Azim Res. Fellow HEJ Res. Ins. of Karachi Uni. of Karachi Karachi, PAKISTAN. _______________________________________________________________________ FREE Sub-Domains! your_name.paklinks.com http://www.paklinks.com/nicks/ Get your free @pakistanmail.com email address http://pakistanmail.com