From peon@medchem.dfh.dk Tue May 20 02:43:37 1997 Received: from danpost.uni-c.dk for peon@medchem.dfh.dk by www.ccl.net (8.8.3/950822.1) id CAA23102; Tue, 20 May 1997 02:03:25 -0400 (EDT) Received: from medchem.dfh.dk (medchem.dfh.dk [130.225.177.15]) by danpost.uni-c.dk (8.7.5/8.6) with SMTP id IAA15468; Tue, 20 May 1997 08:03:25 +0200 (METDST) Received: from [130.225.177.59] (compmac2 [130.225.177.59]) by medchem.dfh.dk (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id IAA09716; Tue, 20 May 1997 08:16:48 +0200 Message-Id: In-Reply-To: <199705192353.SAA00483@chem.unipune.ernet.in> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 20 May 1997 07:59:55 +0200 To: tcg@chem.unipune.ernet.in (Students of Dr. S.R. Gadre) From: Per-Ola Norrby Subject: Re: CCL:van der Waals radius Cc: CHEMISTRY@www.ccl.net Shridhar Gadre wrote: >Dear Sirs : Could someone give us van der Waals radius for >Lithium, Boron , Chlorine, Fluorine and Oxygen atoms? Thanks. >(We do have radii of some elements from this list..we will >check consistency with your values)......Shridhar Gadre Dear Dr. Gadre, The vdW radius is not a perfectly well-defined quantity, it depends on the context in which you are using it. I assume that you want it for use in a force field program of some kind, then it depends on the functional form utilized by the force field in question. Allinger et al. published values suitable for MM2 and MM3, for the entire periodic table, in J.Mol.Struct. (Theochem) 312 (1994) 69-83. Note that none of these use a Lennard-Jones-potential, if you want numbers suitable for that functional form, you should go to other sources. MM2 MM3 Lithium 2.38 2.55 Boron 1.98 2.15 Chlorine 2.03 2.07 Fluorine 1.65 1.71 Oxygen 1.74 1.82 Sincerely, Per-Ola Norrby ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ * Per-Ola Norrby, Associate Professor * The Royal Danish School of Pharmacy, Dept. of Med. Chem. * Universitetsparken 2, DK 2100 Copenhagen, Denmark * tel. +45-35376777-506, +45-35370850 fax +45-35372209 * Internet: peon@medchem.dfh.dk, http://compchem.dfh.dk/ From rew@qc.ag-berlin.mpg.de Tue May 20 04:43:39 1997 Received: from oberon.qc.ag-berlin.mpg.de for rew@qc.ag-berlin.mpg.de by www.ccl.net (8.8.3/950822.1) id EAA23836; Tue, 20 May 1997 04:05:01 -0400 (EDT) Received: by oberon.qc.ag-berlin.mpg.de (AIX 3.2/UCB 5.64/4.03) id AA22114; Tue, 20 May 1997 10:05:01 +0200 From: rew@qc.ag-berlin.mpg.de (Rene Windiks) Message-Id: <9705200805.AA22114@oberon.qc.ag-berlin.mpg.de> Subject: n-pi* transition To: CHEMISTRY@www.ccl.net Date: Tue, 20 May 1997 10:05:01 +0200 (MESZ) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear Netters, does somebody know the experimental transition energy of the n->\pi* excitation in 2-cyclohexenon? C--C / \ C C==O \ / C==C Best regards, Rene Windiks -- ____________________________________________ Chemical Institute Quantum Chemistry Working Group Humboldt University Berlin Leader: Prof. J. Sauer * Rene Windiks Jaegerstr. 10/11 D-10117 Berlin Germany Tel. +49-30-20192-306 Fax. +49-30-20192-302 e-mail: rew@qc.ag-berlin.mpg.de ____________________________________________ From schiffer@h1tw0036.hoechst.com Tue May 20 05:43:37 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id FAA24349; Tue, 20 May 1997 05:33:16 -0400 (EDT) Received: by backup.hoechst.com (SMI-8.6/SMI-SVR4) id LAA25168; Tue, 20 May 1997 11:30:23 +0200 Received: from unknown(134.81.76.36) by backup via smap (V1.3) id sma023605; Tue May 20 09:57:26 1997 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id JAA14423; Tue, 20 May 1997 09:58:20 +0200 Message-ID: <3381599C.7DE1@h1tw0036.hoechst.com> Date: Tue, 20 May 1997 09:58:20 +0200 From: "Dr. Heinz Schiffer" Organization: Hoechst Corporate Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry List Subject: Fitting atomic multipoles Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Netters, Donald E. Williams some times ago used to fit the electrostatic potential of a molecule not only with atomic point charges, but also with higher atomic multipoles (D.E.Williams, J. Comput. Chem. 9 (1988) 745 ). Does anyone out there knows how to get a copy of that program ? Ciao Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com From schiffer@h1tw0036.hoechst.com Tue May 20 05:57:22 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id FAA24224; Tue, 20 May 1997 05:14:18 -0400 (EDT) Received: by backup.hoechst.com (SMI-8.6/SMI-SVR4) id LAA24908; Tue, 20 May 1997 11:11:18 +0200 Received: from unknown(134.81.76.36) by backup via smap (V1.3) id sma023327; Tue May 20 09:48:57 1997 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id JAA14339; Tue, 20 May 1997 09:50:01 +0200 Message-ID: <338157A9.237C@h1tw0036.hoechst.com> Date: Tue, 20 May 1997 09:50:01 +0200 From: "Dr. Heinz Schiffer" Organization: Hoechst Corporate Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry List Subject: Distributed Multipole Analysis Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Netter's, I am looking for a (possibly free) program to make a distributed multipole analysis of a molecule according to Stone's theory (A. J. Stone, M. Alderton, Mol. Phys. 56 (1985) 1047 ). I know, that this method is implemented in CADPAC, but I am looking for an independent source code. Ciao Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com From boufer@cennas.nhmfl.gov Tue May 20 08:43:34 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id IAA25546; Tue, 20 May 1997 08:32:54 -0400 (EDT) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id IAA26723 for ; Tue, 20 May 1997 08:32:54 -0400 (EDT) Date: Tue, 20 May 1997 08:32:54 -0400 (EDT) From: Ahmed Bouferguene X-Sender: boufer@cennas To: CHEMISTRY@www.ccl.net Subject: G-92 : A MASSIVE (!!!) CHARGE ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi netters, I wonder if it is possible to get the energy of a molecule in the field created by a charge whose mass IS NOT UNITY (say a restless proton). Thanks. From qibvigap@lg.ehu.es Tue May 20 09:43:41 1997 Received: from lgsx01.lg.ehu.es for qibvigap@lg.ehu.es by www.ccl.net (8.8.3/950822.1) id JAA25666; Tue, 20 May 1997 09:05:55 -0400 (EDT) Received: from lgdx02.lg.ehu.es by lgsx01.lg.ehu.es (4.1/4.7 ) id AA22885; Tue, 20 May 97 15:03:28 +0100 Received: by lgdx02.lg.ehu.es (5.65/4.7) id AA14296; Tue, 20 May 1997 15:13:43 +0100 Date: Tue, 20 May 1997 15:13:43 +0100 (WET DST) From: Pablo Vitoria Garcia X-Sender: qibvigap@lgdx02 To: ccl Subject: Coupled Cluster calculations (CCD,CCSD) in G94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, In a recent paper (J. Chem. Phys. 1997, 106(15), 6430) CCSD(T) is found to be a very reliable model to calculate accurate molecular structures, even better than MP4 or CISD, for molecules containing first-row atoms. When I tried to optimize a molecule at the CCSD(T) level, I found out that G94 cannot do that, since there are no analytical gradients available for that method. Instead I tried CCD, although I guess it's not so accurate as CCSD. But the wavefunction didn't converge after 50 iterations. So there go my questions: 1. Is there any way (perhaps a non-standard route) to perform an optimization at the CCSD level with the available numerical gradient? 2. The convergence criterion at the beginning of the CCD calculation: Iterations= 50 Convergence= 0.100D-07 what does it refere to? Can I lower it without affecting too much the reliability of the calculations? Thanks a lot for your help Pablo -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lgdx02.lg.ehu.es Phone: +34 4 4647700 Ext. 2450 -------------------------------------------------------------------------------- From borghet@ipruniv.cce.unipr.it Tue May 20 10:43:34 1997 Received: from ipruniv.cce.unipr.it for borghet@ipruniv.cce.unipr.it by www.ccl.net (8.8.3/950822.1) id JAA25915; Tue, 20 May 1997 09:48:13 -0400 (EDT) From: Received: by ipruniv.cce.unipr.it (AIX 3.2/UCB 5.64/4.03) id AA29898; Tue, 20 May 1997 15:47:28 +0100 Date: Tue, 20 May 1997 15:47:24 +0100 (NFT) Subject: Course in Molecular Modeling To: CHEMISTRY@www.ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody, I apply to your kind attention to know if possibile informations about courses in molecular modelling in Europe (particularly in U.K. or France ) and not too exepensive . Thanking in advance for what you can do about it your faithfully Antonello Romani //\\________________________________________//\\ \\// \\// || Antonello Romani || || Istituto di Patologia Generale || || Universita' degli Studi di Parma || || via Gramsci, 14 || || 43100 Parma || || Italy || || E-mail : borghet@ipruniv.cce.unipr.it || || || //\\________________________________________//\\ \\// \\// From bruno@antas.agraria.uniss.it Tue May 20 17:43:37 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id RAA29841; Tue, 20 May 1997 17:21:33 -0400 (EDT) Received: from user1 (liliana.dipchim.uniss.it) by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA057573243; Tue, 20 May 1997 23:20:43 +0200 Message-Id: <33821582.7264@antas.agraria.uniss.it> Date: Tue, 20 May 1997 23:20:02 +0200 From: bruno Organization: University of Sassari X-Mailer: Mozilla 3.0Gold (Win95; I) Mime-Version: 1.0 To: "Dr. Heinz Schiffer" Cc: Computational Chemistry List Subject: Re: CCL:Distributed Multipole Analysis References: <338157A9.237C@h1tw0036.hoechst.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dr. Heinz Schiffer wrote: > > Hi Netter's, > I am looking for a (possibly free) program to make a distributed > multipole analysis of a molecule according to Stone's theory > (A. J. Stone, M. Alderton, Mol. Phys. 56 (1985) 1047 ). I know, > that this method is implemented in CADPAC, but I am looking for an > independent source code. > Ciao > Heinz Dear Heinz, the GAMESS (UK), GAMESS(US), MOLPRO, and UNICHEM codes all implement the DMA, if you would check any of them, you'll find links to them on the software links pages of our site at: http://antas.agraria.uniss.it Bye Bruno -- Dr Bruno Manunza DISAABA - Environmental Sciences Dept. V.le ITALIA 39 07100 SASSARI, ITALY phone 39 79 229215 fax 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it http://antas.agraria.uniss.it From vedi0999@stallion.jsums.edu Tue May 20 18:43:38 1997 Received: from stallion.jsums.edu for vedi0999@stallion.jsums.edu by www.ccl.net (8.8.3/950822.1) id SAA01439; Tue, 20 May 1997 18:27:15 -0400 (EDT) Received: from localhost by stallion.jsums.edu (AIX 3.2/UCB 5.64/4.03) id AA34599; Tue, 20 May 1997 17:29:05 -0500 Date: Tue, 20 May 1997 17:29:04 -0500 (CDT) From: Venkateswarlu Divi To: CHEMISTRY@www.ccl.net Subject: Announcement of new bookseries !!! Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleague: I would like to announce the publication of Volume II of new computational chemistry book series called COMPUTATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS. Volume 1 of this series was published in February 1996. This serious provides computational chemists and physicists with reviews, written by world-leading-experts, covering contemporary areas of interest within the computational chemistry field. The contents of these volumes are shown below. Volume 1 Relativistic Many-body Calculations on Atoms and Molecules Y Ishikawa & U Kaldor Modern Developments in Hartree-Fock Theory: Fast Methods for Computing the Coulomb Matrix M Challacombe, E Schwegler, & J Almlof Local Shape Analysis of Macromolecular Electron Densities PG Mezey Liquid-state Quantum Chemistry: Computational Applications of the Polarizable Continuum Models J-L Rivail & D Rinaldi Elemental Boron Route to Stuffed Fullerenes ED Jemmis & B Kiran Interactions of DNA Bases and the Structure of DNA: A Nonempirical Ab Initio Study with Inclusion of Electron Correlation J Sponer, P Hobza, & J Leszczynski Computational Approaches to the Design of Safer Drugs and Their Molecular Properties N Bodor & M-J Huang Volume 2 The Electron Propagator Picture of Molecular Electronic Structure JV Ortiz SAC-CI Method: Theoretical Aspects and Some Recent Topics H Nakatsuji Quantum Monte Carlo and Electronic Structure RN Barnett & WA Lester Jr. Molecular Structure and Infrared Spectra of the DNA Bases and Their Derivatives: Theory and Experiment MJ Nowak, L Lapinski, JS Kwiatkowski, & J Leszczynski Derivation and Assessment of a New Set of ab initio Potentials and its Application to the Molecular Dynamics Simulations of Biological Molecules in vacuo, in Crystal and in Aqueous Solution M Aida Practical Exercises in ab initio Quantum Chemistry- the World Wide Web as a Teaching Environment HP Luthi, G Vacek, A Hilger, & W Klopper Ordering Data: Volume 1 (ix + 271 pp) ISBN: 981-02-2572-5 Price: US$48 (hard cover) Volume 2 (ix + 293 pp) ISBN: 981-02-2843-0 Price: US$56 (hard cover) (NOTE: Special pricing is available to developing countries and some Eastern European countries. Please write to the publisher at one of the addresses below for further details.) Either volume may be ordered from your regular book supplier, or directly from the publisher, World Scientific Publishing Co., Inc. World Wide Web: http://www.singnet.com.sg Thank you. Jerzy Leszczynski Editor, COMPUTATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS Department of Chemistry, Jackson State University Jackson, MS 39217 Jerzy@Tiger.jsums.edu From ramon@ce.ifisicam.unam.mx Tue May 20 23:43:45 1997 Received: from ce.ifisicam.unam.mx.ifisicam.unam.mx for ramon@ce.ifisicam.unam.mx by www.ccl.net (8.8.3/950822.1) id WAA02694; Tue, 20 May 1997 22:55:46 -0400 (EDT) Message-Id: <199705210255.WAA02694@www.ccl.net> Received: by ce.ifisicam.unam.mx (1.38.193.3/16.2) id AA23773; Tue, 20 May 97 21:55:53 -0500 From: Ramon Garduno Subject: Where is MULTI? To: CHEMISTRY@www.ccl.net (CCL POST MSG) Date: Tue, 20 May 97 21:55:52 CDT Mailer: Elm [revision: 70.85] Dear CCLers, Sorry for consuming some of your valuable time, but I need to know where I can find the latest version of MULTI. I believe it was managed by the NIH. Please sent all answers to my email. Many thanks! Ramon -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ce.ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (5)6227749 ; (73)291749 Apdo. Postal 48-3 | (73)111611 & 175388 62251 Cuernavaca, Morelos | FAX: (5)6227775 MEXICO | (73)173077 ___________________________________ EOF _____________________________________