From chemistry-request@www.ccl.net Fri Sep 4 02:32:32 1998 Received: from hera.wku.edu (root@hera.wku.edu [161.6.20.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id CAA06618 Fri, 4 Sep 1998 02:32:32 -0400 (EDT) Received: from adler by hera.wku.edu with local (Exim 1.82 #1) id 0zEpQ8-0004VU-00; Fri, 4 Sep 1998 01:32:32 -0500 From: Allen Adler To: chemistry@www.ccl.net Subject: Aufbau irregularities (revised) Message-Id: Date: Fri, 4 Sep 1998 01:32:32 -0500 For reasons that have been abundantly pointed out to me, the isotope effect can't make the changes I was asking for. On the other hand, with positronium, one gets spectral lines that are exactly half those of the hydrogen atom. In effect, this is accomplished by reducing the mass of the nucleus to that of an electron. Therefore, suppose that we could make exotic atoms whose nuclei are perhaps based on other elementary particles, e.g. muons and/or positrons. Maybe they would be very short lived, but it might still make sense to talk about their electronic structure. In such an atom, we could make the nuclear mass much closer to that of the electrons. Since this leaves the realm of experiment, at least for the present, it becomes a question to be settled by ab initio computations: by making the nuclear mass sufficiently small, but preserving the nuclear charge, can we get the "irregularities" in the Aufbau process to disappear. Allan Adler adler@hera.wku.edu From chemistry-request@www.ccl.net Fri Sep 4 03:45:44 1998 Received: from Sun.Farlep.Net (Sun.Farlep.Net [195.145.102.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA06936 Fri, 4 Sep 1998 03:45:40 -0400 (EDT) Organization: Farlep-Internet Received: from farlep.net (L102.Farlep.Net [195.145.102.102]) by Sun.Farlep.Net (8.9.0/8.9.0/Farlep-Mail-2.0) with ESMTP id KAA01990; Fri, 4 Sep 1998 10:45:26 +0300 (EEST) Message-ID: <35EF94EC.3EDCDC49@farlep.net> Date: Fri, 04 Sep 1998 10:21:16 +0300 From: Alexander Herega X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: Xiangyun Guo , chemistry@www.ccl.net Subject: RE: CCL:Diffusion within irregular pores Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 8bit Dear Xiangyun GUO: I worked by the Monte Carloš method. I simulated fractal objects & studiedš their physical & topological properties. What are your questions? Alexander Herega e - mail: herega@farlep.net From chemistry-request@www.ccl.net Fri Sep 4 04:53:30 1998 Received: from palladium.enscm.fr (palladium.enscm.fr [193.52.207.107]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA07084 Fri, 4 Sep 1998 04:53:28 -0400 (EDT) Received: from localhost (alexei@localhost) by palladium.enscm.fr (8.8.7/8.8.7) with SMTP id KAA19643; Fri, 4 Sep 1998 10:47:35 +0200 (MDT) Date: Fri, 4 Sep 1998 10:47:35 +0200 (MDT) From: Arbouznikov Alexei X-Sender: alexei@palladium To: CHEMISTRY@www.ccl.net cc: CHEMISTRY@www.ccl.net Subject: CCL: Summary: numerical solution of Schroedinger equation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by www.ccl.net id EAA07085 Dear CCL'ers, On July 30, I have sent to CCL the following request: -------------------------------------------------------------------------- I would be very much obliged to anybody who could give me any references on the following subject: (1) numerical solution of Schroedinger equation for the simplest two-electron systems (i.e., Helium atom or H2 molecule) - I believe, it's impossible that such kind of work has never been done; (2) any available software for solving numerically the partial differential equations with singularities. -------------------------------------------------------------------------- I am grateful to everybody who has responded. Below there are these responces (responce No.1 contains also my additional question and answer) Alexei Dr. Alexei Arbouznikov Ecole Nationale Superieure de Chimie, Laboratoire de Materiaux Catalytiques et Catalyse en Chimie Organique, UMR 5618 CNRS-ENSCM - Prof. F.Fajula, 8, rue de l'Ecole Normale 34296 Montpellier, Cedex 5 FRANCE Telephone: (33) 4-67-14-72-68 Fax: (33) 4-67-14-43-49 E-mail: alexei@palladium.enscm.fr ********* RESPONCES ********* 1. *********************************************************************** Date: Thu, 30 Jul 1998 11:12:04 +0300 (GFT Daylight Time) From: Leif Laaksonen Alexei, Pekka Pyykkö, Dage Sundolm and I worked on the numerical solutions for the Schrödinger and Dirac equations for diatomic molecules during the 80's. The numerical program for the Schrödinger equation is avalailable at: http://laaksonen.csc.fi/num2d.html For some references to our work please have a look at: http://laaksonen.csc.fi/publications.html Regards, -leif laaksonen ------------------------------------------------------------------- Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- On Mon, 3 Aug 1998, Arbouznikov Alexei wrote: > > Dear Leif, > > Since you have dealt with numerical solutions of Schroedinger > equation, probably you could know, whether there was any progress in > finding a solution for the simplest 2-electron system: He atom? I mean, > anything better than well-known work by Hylleraas (1929, 1930 and later), > James & Coolidge (1930's), Kinoshita (1957-59), Pekeris (1958), and so on. > Up to now, I failed to find anything more fresh concerning the attempts to > solve (analytically or numerically) the Schroedinger equation for He atom. > > Thank you in advance, > > Best regards, > > Alexei > > Date: Mon, 3 Aug 1998 19:33:59 +0300 (EET DST) From: Leif Laaksonen Alexei, I haven't done anything in the field for the last decade but I remember some Polish people Kolos et al. and Monkhurst in US did some work. Regards, -leif laaksonen 2. *********************************************************************** Date: Thu, 30 Jul 1998 16:25:44 EST From: reissner@papa.uncp.edu To: ALEXEI@PALLADIUM.ENSCM.FR Cc: reissner@papa.uncp.edu Subject: Re: CCL: numerical solution of Schrodinger equation Hi Alexei Koonin and Meredith in their book _Computational Physics (Fortan Edition)__ (Addison-Wesley, 1990) go into such programs, at the Hartree-Fock level, providing Fortran source code and references. I've been making dilatory efforts the week or so since I found the book to get that code in electronic medium. Not sucessfully-- book out of print, ftp sites no longer accomodating anonymous login, that sort of thing. A pity-- it's a good work in several ways. Perhaps CCL will converge on the source code, and it may dwell in CCL's most exellent repository. John John E. Reissner The University of North Carolina at Pembroke Department of Chemistry and Physics post: PO Box 1510 hand: 1 University Dr., Pembroke, NC 28372-1510 USA reissner@papa.uncp.edu http://www.uncp.edu/home/reissner vox: (910)521-6425 fax: (910)521-6649 3. *********************************************************************** Date: Thu, 27 Aug 1998 18:39:32 +0000 From: Jacek Kobus Dear Dr. Arbouznikov, please have a look at the web page http://laaksonen.csc.fi/Num2d.html. Maybe a numerical program for solving Hartree-Fock equations for diatomic molecules be of interest to you. Comp.Phys.Comun. 98 (1996) 346-358 containes the paper describing the program. Best regards, Jacek Kobus Instytut Fizyki, Uniwersytet Mikolaja Kopernika ul.Grudziadzka 5/7, 87-100 Torun tel: +48 56 21065, 22487, 24436, 24608, 27476; fax: +48 56 25397 jkob@phys.uni.torun.pl, http://www.phys.uni.torun.pl/~jkob/ -------------------------------------------------------------------------- From chemistry-request@www.ccl.net Fri Sep 4 05:02:19 1998 Received: from palladium.enscm.fr (palladium.enscm.fr [193.52.207.107]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA07131 Fri, 4 Sep 1998 05:02:15 -0400 (EDT) Received: from localhost (alexei@localhost) by palladium.enscm.fr (8.8.7/8.8.7) with SMTP id KAA19649 for ; Fri, 4 Sep 1998 10:56:24 +0200 (MDT) Date: Fri, 4 Sep 1998 10:56:24 +0200 (MDT) From: Arbouznikov Alexei X-Sender: alexei@palladium To: CHEMISTRY@www.ccl.net Subject: CCL: (1) Morse potential and (2) hindered rotations Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers, Could anybody hint me (or give some reference) concerning the energy levels for uni-dimensional motion in the Morse potential? (I read that this problem has been solved exactly, but may be I confused something and this is not the case). What I need in exactly is the partition function for the vibrational motion just in this Morse potential. Secondly, I also heard (but not found anywhere) that there is an exact expression of the partition function for the hindered internal rotations. Does anybody know, where one could find it? Best regards, Alexei Dr. Alexei Arbouznikov Ecole Nationale Superieure de Chimie, Laboratoire de Materiaux Catalytiques et Catalyse en Chimie Organique, UMR 5618 CNRS-ENSCM - Prof. F.Fajula, 8, rue de l'Ecole Normale 34296 Montpellier, Cedex 5 FRANCE Telephone: (33) 4-67-14-72-68 Fax: (33) 4-67-14-43-49 E-mail: alexei@palladium.enscm.fr From chemistry-request@www.ccl.net Fri Sep 4 05:33:03 1998 Received: from anne.chemie.unibas.ch (anne.chemie.unibas.ch [131.152.112.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id FAA07344 Fri, 4 Sep 1998 05:33:02 -0400 (EDT) From: barbosa@anne.chemie.unibas.ch Received: by anne.chemie.unibas.ch (AIX 3.2/UCB 5.64/4.03) id AA04766; Fri, 4 Sep 1998 11:32:13 +0200 Message-Id: <9809040932.AA04766@anne.chemie.unibas.ch> Subject: summary: uhf and biradicals 2 To: chemistry@www.ccl.net Date: Fri, 4 Sep 1998 11:32:12 +0200 (DFT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CCL, After sending a first summary on my question about uhf and biradicals, I received new answers. Therefore I post a second summary of this answers. Frederique ______________________________________________________________________ My question: Dear CCL, I am looking for some references on calculations with unrestricted hartree fock method on singlet biradicals in the ground state. Thanks in advance Frederique ______________________________________________________________________ From assfeld@host23.lctn.u-nancy.fr Salut Frederique, je suppose que tu utilises G94? Dans ce cas, utilise le mot clef : GUESS=MIX ca brise la symetrie spatiale des spinorbitales. Le mot clef NOSYM peux aussi aider. Il y a des papiers de Pople et d'autres de Tim Clark datant des annees 80 a propos des dipoles 1-3, qui utilisent cette methode. Xavier Assfeld assfeld@lctn.u-nancy.fr and in a second email: Re, il y a eu recemment des articles de C. Cramer sur les biradicaux : "Density Functional Theory: Excited States and Spin Annihilation" C. J. Cramer, F. J. Dulles, D. J. Giesen and J. Almlof, Chem. Phys. Lett. je ne me rappelle plus le numero mais c'est paru en 1995 ou debut 1996. "Density Funcitonal Calculations of Radicals and Diradicals" M. H. Lim, S. E. Worthington, F. J. Dulles and C. J. Cramer in Density Functional Methods in Chemistry. ACS Symposium Series, B. B. Laird, T. Ziegler, R. Ross Eds. American Chemical Society: Washington, DC, 1996. ______________________________________________________________________ From boyd@chem.iupui.edu Hello Frederique, I saw your posting on CCL. We will have a beautiful tutorial on diradicals and UHF in Vol. 13 of Reviews in Computational Chemistry. This volume will not appear till next March unfortunately. It is presently in press. The wait will be long, but I assure you that it will be worthwhile. Don Donald B. Boyd, Ph.D. Research Professor of Chemistry Editor, Reviews in Computational Chemistry Editor, Journal of Molecular Graphics and Modelling Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891, FAX 317-274-4701 E-mail boyd@chem.iupui.edu Web http://chem.iupui.edu/rcc/rcc.html ______________________________________________________________________ From segalemb@usp.br Dear Frederique, Recently it is published a very interestig paper of E. Davidson (Int. J. Quantum Chem., 69, 241-245) that analyse the pitfails of calculations of diradicals using DFT methods. Hope this help you, Sergio ______________________________________________________________________ ======================================================================= Frederique BARBOSA Institute for Organic Chemistry University of Basel E-mail: barbosa@anne.chemie.unibas.ch St. Johanns-Ring 19 phone : 061/267 11 57 4056 Basel fax : 061/267 11 05 Switzerland ======================================================================= From chemistry-request@www.ccl.net Fri Sep 4 08:27:07 1998 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA08124 Fri, 4 Sep 1998 08:27:06 -0400 (EDT) Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.0) with ESMTP id OAA29950 for ; Fri, 4 Sep 1998 14:26:55 +0200 (MET DST) Received: from styx.bruyeres.cea.fr (styx-e76.bruyeres.cea.fr [132.165.76.3]) by muguet.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.0) with SMTP id OAA13500 for ; Fri, 4 Sep 1998 14:25:49 +0200 (MET DST) Received: by styx.bruyeres.cea.fr (CEANET-1.1+) id AA09842; Fri, 4 Sep 1998 14:26:50 +0200 Received: from indre.ripault.cea.fr(132.165.32.1) by styx via smap id sma009818; Fri Sep 4 14:26:33 1998 Received: from ripault.cea.fr (brenne.ripault.cea.fr [132.165.32.8]) by ripault.cea.fr. (8.8.7/8.7.3) with ESMTP id OAA23257 for ; Fri, 4 Sep 1998 14:24:51 +0200 Received: from brenne.ripault.cea.fr (localhost [127.0.0.1]) by ripault.cea.fr (8.8.5/8.8.5) with SMTP id OAA08720 for ; Fri, 4 Sep 1998 14:24:59 +0200 Sender: mathieu@ripault.cea.fr Message-Id: <35EFDC19.1A1C9512@ripault.cea.fr> Date: Fri, 04 Sep 1998 14:24:57 +0200 From: Didier MATHIEU Organization: CEA - Le Ripault X-Mailer: Mozilla 3.01 (X11; I; Linux 2.0.30 i586) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: [Fwd: CCL:SPARTAN'S pBP DFT] Content-Type: multipart/mixed; boundary="------------43FE50FB35B06BBF7E9F06D9" This is a multi-part message in MIME format. --------------43FE50FB35B06BBF7E9F06D9 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I have a question related to the size dependence of intermolecular electrostatic energy in molecular crystals. If the crystal contains a single kind of molecule, then I guess the coulombic interaction of a given molecule M' with all the others M' should increase when larger molecules are considered, because assuming a point charge model, their are more intermolecular atomic pairs K-K' contribution to this coulombic interaction involving M.... however I cannot get sure of it as there are both negative and positive contributions ? Has anybody got any insight into the dependence of this electrostatic interaction energy of a molecule M with others molecules M' of the material on the molecular size ? Thank you -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85 --------------43FE50FB35B06BBF7E9F06D9 Content-Type: message/rfc822 Content-Disposition: inline Return-Path: chemistry-request@www.ccl.net Received: from cerbere.limeil.cea.fr (cerbere-e77.bruyeres.cea.fr [132.165.77.3]) by ripault.cea.fr. (8.8.7/8.7.3) with SMTP id GAA17735; Mon, 31 Aug 1998 06:14:19 +0200 Received: by cerbere.limeil.cea.fr (CEANET-1.1+) id AA23320; Mon, 31 Aug 1998 06:15:58 +0200 Errors-To: ccl@ccl.net Received: from muguet.saclay.cea.fr(132.166.192.6) by cerbere via smap id sma023318; Mon Aug 31 06:15:35 1998 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by muguet.saclay.cea.fr (8.8.8/CEAnet-relay-4.1.1) with ESMTP id GAA19764 ; Mon, 31 Aug 1998 06:14:34 +0200 (MET DST) Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.0) with ESMTP id GAA16733; Mon, 31 Aug 1998 06:15:34 +0200 (MET DST) Received: (from ccl@localhost) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) id AAA24460 Mon, 31 Aug 1998 00:02:00 -0400 (EDT) X-Authentication-Warning: www.ccl.net: ccl set sender to chemistry-request@www.ccl.net using -f Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA19780 Sat, 29 Aug 1998 12:17:04 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id MAA08476 for chemistry@www.ccl.net; Sat, 29 Aug 1998 12:16:53 -0400 (EDT) Date: Sat, 29 Aug 1998 12:16:53 -0400 (EDT) From: "E. Lewars" Message-Id: <199808291616.MAA08476@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: CCL:SPARTAN'S pBP DFT Sender: chemistry-request@www.ccl.net Errors-To: ccl@ccl.net Precedence: bulk MIME-Version: 1.0 Sat,1998 Aug 29 Hello, Alan Shusterman asked about refs for Spartan's pBP method. I have a little info' on this from Wavefunction. >From: IN%"Alan.Shusterman@directory.Reed.EDU" 28 August 1998 >To: IN%"sparlist@wavefun.com" >Subj: SPARTAN: pBP86 reference >In early July I asked whether anyone has a reference to the "pBP" = >method. I still don't have an exact reference, but I may have come = >closer... > >Wavefunction recently sent me some papers concerning DFT methods, = >including one that describes the "use" (but not the implementation) = >of the pBP86 method. This reference is F. Liangyou and T. Ziegler, = >J Chem Phys, 94(9), 6057-6063 (1991). > >The most interesting paragraph is found on the first page of the = >article, which states: > >"Up to date, most nonlocal calculations have been based on a = >perturbative approach in which the gradient terms are evaluated = >from a density generated by local self-consistent (SCF) = >calculations." > >Unfortunately, no references are given. Later on, under the section = >"VI. Bond Lengths" It is stated that: > >"Becke has used the perturbative nonlocal (NL-P) approach (6b) to = >calculate bond distances for several homonuclear diatomics." > >Ref 6b is A.D. Becke, ACS Symposium Series 1989, Number 394 (ACS, = >Washington DC 1989) > >I don't have this monograph, however, so I can't verify whether the = >cited article describes the "pBP" approach or not. This is as close = >as I have come to tracking this issue down. If anyone does have = >this article, I'd be grateful for a copy. > >Alan > >----------------- >Alan Shusterman >Department of Chemistry >Reed College >Portland, OR >www.reed.edu/~alan =============== ============= From Wayne Huang of Wavefunction: 1998 Aug Spartans pBP method is closest to (of the Gaussian-type methods) B88-P86 (non-hybrid) functional combination. Use of post-SCF gradient corrections has been incorporated in several DFT programs (e.g. ADF, DGauss, DMol). Was typical before Gaussian implemented a hybrid method in 1992. See book on Spartan's DFT by Hehre and Lou. The DN* should be close to 6-311+G* and DN** to 6-311++G**. We do not have scaling factors [for freqs, ZPE]. However, pBP underestimates vib. freqs by a few percent (hardly beyond 5%). For heavier atoms, especially metals, with freqs < 500 cm-1, might underestimate by 5-10%. [I have some scaling factors huang@wavefun.com I worked out myself--EL] =========================== E. Lewars ========================== ========================== --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html --- --------------43FE50FB35B06BBF7E9F06D9-- From chemistry-request@www.ccl.net Fri Sep 4 09:09:04 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA08363 Fri, 4 Sep 1998 09:09:04 -0400 (EDT) Received: from lipid.biocomp.unibo.it (ivan@lipid.biocomp.unibo.it [137.204.193.11]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id JAA24331 for ; Fri, 4 Sep 1998 09:09:01 -0400 (EDT) Received: from localhost (ivan@localhost) by lipid.biocomp.unibo.it (8.8.7/8.8.7) with SMTP id PAA03186; Fri, 4 Sep 1998 15:16:52 +0200 Date: Fri, 4 Sep 1998 15:16:52 +0200 (CEST) From: Ivan Rossi To: "Brent H. Besler" cc: chemistry@ccl.net Subject: Re: CCL:Gaussian 98 on Intel/Linux Platform In-Reply-To: <9809021931.AA24784@ouchem.chem.oakland.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 2 Sep 1998, Brent H. Besler wrote: > > I noticed that Gaussian 98 is now using the Portland Group Fortan > compiler rather than f2c/gcc. When I did some tests, I was getting > about a 30% speed increase over f2c/gcc when testing with a program I cannot say for G98, but when I compiled G94 using PGI, i got 25% speedup on average, so 30% for g98 looks reasonable to me. I wonder what can be gained using the PentiumPro-optimized BLAS that you can get from Los Alamos. Ivan -- Dr. Ivan Rossi - CIRB Biocomputing Unit e-mail: ivan@lipid.biocomp.unibo.it WWW: http://www.biocomp.unibo.it/ivan From chemistry-request@www.ccl.net Fri Sep 4 11:29:21 1998 Received: from unet.univie.ac.at (unet.univie.ac.at [131.130.230.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA09224 Fri, 4 Sep 1998 11:29:20 -0400 (EDT) Received: (from a9004590@localhost) by unet.univie.ac.at (8.8.7/8.8.7) id RAA148660; Fri, 4 Sep 1998 17:29:20 +0200 Date: Fri, 4 Sep 1998 17:29:20 +0200 (MSZ) From: Alexander Klinsky To: chemistry@www.ccl.net Subject: QCNT - New Mailing List Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleaques ! QCNT - Quantum Chemistry on Windows NT - Is the name of a new mailing list opended today for everyone who is interested in compuational chemistry, molecular modeling, molecular visualisation etc. and uses or considers to use Microsoft Windows NT on Intel or Alpha processors. This list is meant as a tool for sharing information covering the complete spectrum of NT as a powerful alternative to traditional Unix workstations like * Optimising NT for performance ( e.g OpenGL graphic cards, SCSI versus EIDE, RAID5 controllers etc. ) * Porting from Unix ( OpenNT, MKS, GnuWin32) * Software available for this platfrom ( G98W, PC-GAMESS...) * Building and operating clusters with NT ( HPVM, PVM, MPI ) * Development tools ( GnuWin32, Digital Visual Fortran,...) * Unix/NT connectivity ( X-Window servers, NFS, etc.) and asking/solving problems when doing scientific work with this rather new platform. I would appreciate your subscription to this mailing list under http://www.onelist.com/subscribe.cgi/qcnt The archives of the messages posted are available at http://www.onelist.com/archives.cgi/qcnt Kind regards Alexander Klinsky ---------------------------------------------------- - Department of applied theoretical biochemistry - - Insitute of theoretical and radiation chemistry - - University of Vienna - - Austria - ----------------------------------------------------