From ccl@www.ccl.net Wed Nov 27 01:09:42 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id AAA00589; Wed, 27 Nov 1996 00:45:59 -0500 (EST) Received: from curie.syr.edu for cmartin@curie.syr.edu by bedrock.ccl.net (8.8.3/950822.1) id AAA26338; Wed, 27 Nov 1996 00:45:58 -0500 (EST) Received: by curie.syr.edu (950413.SGI.8.6.12/940406.SGI.AUTO) id AAA24313; Wed, 27 Nov 1996 00:27:10 -0800 Date: Wed, 27 Nov 1996 00:27:10 -0800 Message-Id: <199611270827.AAA24313@curie.syr.edu> From: Charles Martin To: chemistry@ccl.net Subject: Anion basis sets for excited state calculations Hello Netters, I am running ab initio excited state calculations on phenolate [Bz-O(-)] and some larger, conjugated phenolate derivatives. I am hoping that someone has some experience in choosing the proper ab initio basis set (i.e. do I need special functions for the O- non-bonding orbitals) and the selection of the LUMO orbitals for a correlated, multi-reference configuration calculation. I have seen only 1 recent Bz-O(-) calculations using the CASPT2 method, but the details are scarce. Perhaps some of you have performed CASPT2, MRSDCI, EOM-type, etc., calculations on negative ions of this type and have some experience that you could share with me? Thanks in advance Chuck Martin -- ======================================================== || Charles H. Martin || || 2-004 Center for Science and Technology || || W. M. Keck Center for Molecular Electronics || || Department of Chemistry || || Syracuse University || || Syracuse, NY 13244 || -------------------------------------------------------- || cmartin@cat.syr.edu || || cmartin@rainbow.uchicago.edu || || OFFICE (315) 443-3754 || || LAB (315) 443-5928 || || FAX (315) 443-4070 || ======================================================== From Herve.TOULHOAT@ifp.fr Wed Nov 27 08:59:50 1996 Received: from ifp.ifp.fr for Herve.TOULHOAT@ifp.fr by www.ccl.net (8.8.3/950822.1) id IAA02655; Wed, 27 Nov 1996 08:26:38 -0500 (EST) Received: from irsil47.ifp.fr(156.118.20.167) by ifp.ifp.fr via smap (1.3.1) id sma013090; Wed, 27 Nov 96 14:26:14 MET From: "Herve Toulhoat" Message-Id: <9611271426.ZM29068@irsil47> Date: Wed, 27 Nov 1996 14:25:59 +0100 In-Reply-To: bcnlma@hkpucc.polyu.edu.hk (Ida N. L. Ma) "CCL:electrophilic substitution" (Nov 27, 4:37am) References: X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: bcnlma@hkpucc.polyu.edu.hk (Ida N. L. Ma), CHEMISTRY@www.ccl.net Subject: Re: CCL:electrophilic substitution Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Dr Ma, On that problem, you might benefit from consulting Pr Bernard Silvi from Paris University. I am aware of some recent elegant work he did in that field, based on his method of topological analysis of Becke's Electron Localization Function. You can reach B. Silvi at silvi@pauling.exp.uji.es at the moment, and at silvi@lct.jussieu.fr usually. Sincerely yours, -- ---------------------------------------------------------------------------- Dr HERVE TOULHOAT Group Leader Molecular Modeling and Computational Chemistry Div. Computer Science and Applied Mathematics INSTITUT FRANCAIS DU PETROLE Tel: +33-01-47-52-73-50 1 & 4 Avenue de Bois-Preau Fax: +33-01-47-52-70-22 BP 311 92852 RUEIL-MALMAISON Cedex FRANCE E-mail: herve.toulhoat@ifp.fr ---------------------------------------------------------------------------- From ccl@www.ccl.net Wed Nov 27 10:54:33 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id JAA03167; Wed, 27 Nov 1996 09:50:37 -0500 (EST) Received: from rune.biokemi.su.se for arne@rune.biokemi.su.se by bedrock.ccl.net (8.8.3/950822.1) id JAA01273; Wed, 27 Nov 1996 09:50:35 -0500 (EST) Received: (from arne@localhost) by rune.biokemi.su.se (8.7/8.7) id PAA28353; Wed, 27 Nov 1996 15:50:11 +0100 (MET) To: Tore.Samuelsson@medmod.medkem.gu.se, CHEMISTRY@ccl.net Subject: bioinformatics on the Internet From: Arne Elofsson Date: 27 Nov 1996 15:50:11 +0100 Message-ID: Lines: 80 X-Mailer: Gnus v5.2.37/XEmacs 19.14 Dear ..... Recently I taught a course in "bioinformatics on the Internet", and I thought that my experiences could be important to others too. All information about the course including assignments etc can be found at http://www.biokemi.su.se/~arne/kurser/kurs_96/ The course was given to about 20 students with very different backgrounds. This was of course a problem. The computer scientists and the physicists was much easier to teach than the biochemists and molecular biologists. The main problems for the bio-students were to get programs such as rasmol to work on their Mac's without crashing too often etc. (Is this possible ?) Further I was the only teacher, except for about 9 guest lecturers, this made it impossible to organize computer labs etc. Therefore all assignments was supposed to be done by the students them self, without any supervision. This proved to work fine for the computer/physics students while it took a lot of time for the bio-student to get everything running. Please feel free to read the http pages and if anyone has any input I would really appreciate that. OK, so what did I learn. General ------- 1) Computer demonstrations/labs should be given in first week I think this is necessary and actually will save time, as the students then at least know how to use netscape and rasmol. 2) Use more interactive lectures (do the assignments) It is more fun, but take more time to prepare, and I would have to use a MAC. Well I could probably run Linux on a PC so that is OK. 5) Local servers for something to speed up things. Some servers are very slow, therefore it could be a good idea to set up some servers (like blast) locally. Problems -------- 1) UCLA threader server The organizer refused to give my students access to their threading page. 2) Slow responds from some servers sometimes For instance PHD sometime took several days to answer. 3) My local alignment page needs to be improved 4) Very low interaction on the net between students This is to bad, I do not know hoe to improve that. Mailing lists is the only alternative as no bio-students read news or surf regularly. Maybe I should set up some assignments where it is necessary to collaborate with each other. but HOW ? thanxs arne -- ----------------------------------------------------------------- From: Arne Elofsson Email: arne@bimbo.biokemi.su.se Tel:+46(0)8-161553 WWW: http://www.biokemi.su.se/~arne/