From jkl@ccl.net Fri Sep 8 03:44:13 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id DAA01633; Fri, 8 Sep 1995 03:33:39 -0400 Received: from indigo2 for AFED@CHEM.UNI.WROC.PL by bedrock.ccl.net (8.6.10/950822.1) id DAA14190; Fri, 8 Sep 1995 03:33:33 -0400 Received: from [156.17.86.161] by indigo2 via SMTP (931110.SGI/930416.SGI) for chemistry@ccl.net id AA27596; Fri, 8 Sep 95 09:34:10 GMT Received: from ICHUWR/SMTPQueue by chem.uni.wroc.pl (Mercury 1.11); Fri, 8 Sep 95 9:33:03 +0100 Received: from Mailqueue by ICHUWR (Mercury 1.11); Fri, 8 Sep 95 9:32:52 +0100 From: "Adam Fedorowicz (AKOLL)" To: chemistry@ccl.net Date: Fri, 8 Sep 1995 09:32:50 GMT+1 Subject: Dipole Moment in MOPAC X-Pmrqc: 1 Priority: normal X-Mailer: Pegasus Mail v3.1 (R1) Message-Id: <128EFB004C@chem.uni.wroc.pl> Dear Netters, I use MOPAC (PM3 or AM1 most frequently). Could you tell me, where i can find information about precision of dipole moment calculation. Adam Fedorowicz Institut of Chemistry Wroclaw, Poland email: AFED@chem.uni.wroc.pl From jkl@ccl.net Fri Sep 8 04:14:12 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id EAA02073; Fri, 8 Sep 1995 04:00:00 -0400 Received: from shiva.jussieu.fr for picard@ext.jussieu.fr by bedrock.ccl.net (8.6.10/950822.1) id DAA14316; Fri, 8 Sep 1995 03:59:55 -0400 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id JAA24050 for ; Fri, 8 Sep 1995 09:59:51 +0200 Received: from [134.157.11.19] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Fri, 8 Sep 1995 09:59:48 +0200 Date: Fri, 8 Sep 1995 09:59:48 +0200 X-Sender: picard@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@ccl.net From: picard@ext.jussieu.fr (G.S. PICARD) Subject: Re / pseudopotentials Dear Netters, here is a summary of the responses to a question I have posted some months ago about pseudopotentials. I thank very much all the contributors. Date: Mon, 3 Jul 1995 11:25:55 +0200 X-Sender: picard@idf.ext.jussieu.fr To: chemistry@ccl.net =46rom: picard@ext.jussieu.fr (G.S. PICARD) Subject: CCL:pseudo-potentials Sender: Computational Chemistry List Precedence: bulk Dear netters, can anybody tell me where is it possible to find basic and synthetic literature about pseudo-potentials? Are they available for rare earth elements? Gerard S. PICARD , Directeur de Recherche au C.N.R.S., LABORATOIRE D'ELECTROCHIMIE ET DE CHIMIE ANALYTIQUE, Unit=3DE9 de Recherche associ=3DE9e au C.N.R.S. n=3DB0216, Equipe : "REACTIVITE EN MILIEUX IONIQUES LIQUIDES" 11 rue Pierre et Marie Curie - 75231 Paris cedex 05 - FRANCE. Tel : (33) 1.43.54.53.84. =3D46ax : (33) 1.44.27.67.50. WWW Home Page : http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/ (serveur W3 experimental). _______________________ =46rom: Rafael Rodriguez Pappalardo Subject: Re: CCL:pseudo-potentials To: picard@ext.jussieu.fr (G.S. PICARD) Date: Mon, 3 Jul 1995 12:38:54 +0200 (MET) MIME-Version: 1.0 Dear Sir, you can look for references from: Barthelat, Jean Claude Daudey, Jean Pierre Durand, P. >from the Universite de Toulouse, among other authors. Yours sincerely Dr. Rafael R. Pappalardo Dept. of Physical Chemistry, Univ. of Seville Prof. Garcia Gonzalez, s/n street, 41013-Seville (SPAIN) e-mail: rafapa@obelix.cica.es ________________________ =46rom: "John West" Date: Mon, 3 Jul 95 10:57:08 EDT To: picard@ext.jussieu.fr Subject: Re: CCL:pseudo-potentials I am also interested in the answers to your question concerning pseudo-potentials. Please summarize for the list. John West west@qtp.ufl.edu _________________________ =46rom: David Heisterberg Date: Mon, 3 Jul 1995 12:31:37 -0400 To: picard@ext.jussieu.fr Subject: Re: CCL:pseudo-potentials The first name that comes to mind regarding pseudopotentials for lathanides is Michael Dolg, at, I think, Stuttgart. -- David J. Heisterberg (djh@ccl.net) Gee, it's so beautiful, I gotta The Ohio Supercomputer Center give somebody a sock in the jaw. Columbus, Ohio -- Little Skippy (Percy Crosby) ______________________ =46rom: CUNDARIT@MSUVX1.MEMPHIS.EDU Date: Wed, 05 Jul 1995 08:23:29 -0500 (CDT) Subject: Re: CCL:pseudo-potentials To: picard@ext.jussieu.fr MIME-version: 1.0 Hi, Our group in collaboration with Walt Stevens developed effective cor= e potentials for the lanthanides. The reference is TR Cundari & WJ Stevens 1993, 98, 5555. Included in the references of this paper are pseudopotential applications to the lanthanides by other groups. Tom +=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D= =3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D Thomas R. Cundari Address from 3/15/95 -> ca. Augu= st: Asst. Professor of Chemistry Prof. Tom Cundari Computational Inorganic Chemistry Lab Visiting Scientist University of Memphis Cornell Theory Center Memphis, TN 38152 520 Engineering & Theory Center = Bldg phone: 901-678-2629 Cornell University fax: 901-678-3447 Ithaca, New York 14853-3801 e-mail: cundarit@cc.memphis.edu phone: (607)254-8686 office: (607)254-8621 http://www.memst.edu/chemistry/umchem.html fax: (607)254-8888 e-mail: same as always +=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D= =3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D+=3D=3D=3D Dear Dr. Picard, No truly up-to-date reviews on pseudopotentials exist at present, although I know of several people who are writing (Drs. Stoll and Dolg here in Stuttgart) or have submitted (Dr. Cundari in the USA and Dr. Frenking in Marburg/Germany) such articles. A review on electronic structure calculations by Dolg and Stoll will appear in the next Handbook of Chemistry and Physics of the Rare Earth Elements. There are ECPs for rare earth elements. The most ingenious, accurate, and comprehensive ones are those due to Dr. Michael Dolg. Some references to the energy-adjusted pseudopotentials of the Stuttgart group are: * Ref 1: P. Fuentealba, H. Preuss, H. Stoll, L. v. Szentpaly, * Chem. Phys. Lett. 89, 418 (1982). * Ref 2: P. Fuentealba, L. v. Szentpaly, H. Preuss, H. Stoll, * J. Phys. B 18, 1287 (1985). * Ref 3: G. Igel-Mann, H. Stoll, H. Preuss, Mol. Phys. 65, 1321 (1988). * Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). * Ref 5: P. Fuentealba, H. Stoll, L. v. Szentpaly, P. Schwerdtfeger, H. Preu= ss, * J. Phys. B 16, L323 (1983). * Ref 6: M. Kaupp, P. v. R. Schleyer, H. Stoll, H. Preuss, * J. Chem. Phys. 94, 1360 (1991). * Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (198= 7). * Ref 8: U. Wedig, M. Dolg, H. Stoll, H. Preuss in Quantum Chemistry: * The Challenge of Transition Metals and Coordination Chemistry, * A. Veillard, Reidel, Dordrecht (1986), p.79. * Ref 9: L. v. Szentpaly, P. Fuentealba, H. Preuss, H. Stoll, * Chem. Phys. Lett. 93, 555 (1982). * Ref 10: D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, * Theor. Chim. Acta 77, 123 (1990). * Ref 11: H. Stoll, P. Fuentealba, P. Schwerdtfeger, J. Flad, L. v. Szentpal= y, * H. Preuss, J. Chem. Phys. 81, 2732 (1984). * Ref 12: W. Kuechle, M. Dolg, H. Stoll, H. Preuss, Mol. Phys. 74, 1245 (199= 1). * Ref 13: M. Dolg, M. Fischer, H. Preuss, A. Alex, T. Clark, to be published= . * Ref 14: M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 85, 441 (1993). * Ref 15: M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 90, 1730 (1989). * Ref 16: M. Dolg, P. Fulde, W. Kuechle, C.-S. Neumann, H. Stoll, * J. Chem. Phys. 94, 3011 (1991). * Ref 17: M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta 75, * 173 (1989). * Ref 18: M. Dolg, H. Stoll, H.-J. Flad, H. Preuss, J. Chem. Phys. 97, 1162 * (1992). * Ref 19: M. Dolg, H. Stoll, H. Preuss, R.M. Pitzer, J. Phys. Chem. 97, 5852 * (1993). * Ref 20: P. Schwerdtfeger, M. Dolg, W.H.E. Schwarz, G.A. Bowmaker, P.D.W. Boyd, * J. Chem. Phys. 91, 1762 (1989). * Ref 21: U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Mol. Phys. 78, 1211 (1993). * Ref 22: W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994). I think refs. 14 through 19 deal with lanthanide ECPs, ref. 22 with actinide= s. Best regards, Martin Kaupp ------------------------------------------------------------------ | Dr. Martin Kaupp | | Max-Planck-Institut fuer Festkoerperforschung, | | Heisenbergstrasse 1, D-70569 Stuttgart, Germany, | | Tel.: country-code+711/689-1532 | | Fax.: country-code+711/689-1562 | | email: kaupp@vsibm1.mpi-stuttgart.mpg.de | | | | and Institut fuer Theoretische Chemie, Universitaet Stuttgart, | | Pfaffenwaldring 55, D-70569 Stuttgart, Germany | | Tel.: country-code+711/685-4399 | | Fax.: country-code+711/685-4442 | ------------------------------------------------------------------ Gerard S. PICARD , Directeur de Recherche au C.N.R.S., LABORATOIRE D'ELECTROCHIMIE ET DE CHIMIE ANALYTIQUE, Unit=E9 de Recherche associ=E9e au C.N.R.S. n=B0216, Equipe : "REACTIVITE EN MILIEUX IONIQUES LIQUIDES" 11 rue Pierre et Marie Curie - 75231 Paris cedex 05 - FRANCE. Tel : (33) 1.43.54.53.84. =46ax : (33) 1.44.27.67.50. WWW Home Page : http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/ (serveur W3 experimental).=20 From jkl@ccl.net Fri Sep 8 04:44:12 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id EAA02389; Fri, 8 Sep 1995 04:40:14 -0400 Received: from gauss.uib.es for guillem@gauss.uib.es by bedrock.ccl.net (8.6.10/950822.1) id EAA14378; Fri, 8 Sep 1995 04:40:10 -0400 From: Received: by gauss.uib.es; id AA15325; Fri, 8 Sep 1995 10:40:36 +0100 Message-Id: <9509080940.AA15325@gauss.uib.es> To: chemistry@ccl.net Subject: Molecular Similarity Date: Fri, 08 Sep 95 10:40:36 +0100 X-Mts: smtp Dear Netters, I will like to know if there are any public-domain (available by FTP) programs to do molecular similarity studies on ACD (Available Chemical Directory) databases from ISIS running on SGI platforms. I will also like to receive any information on Molecular Similarity studies and related software. Thanks for your help Dr Pablo Ballester. (using G. A. Suner's account. Please use: guillem@gauss.uib.es ) ------------------------------------------------------------------------ Dr Guillermo A. Suner; Dep. de Quimica, UNIVERSITAT DE LES ILLES BALEARS E-07071-Palma de Mallorca, SPAIN. E-mail: guillem@gauss.uib.es Tel: + 34 71 173498 Fax: + 34 71 173426 WWW URL: http://www.uib.es/depart/dqu/dquo/suner.html From savary@sc2a.unige.ch Fri Sep 8 07:44:15 1995 Received: from chx400.switch.ch for savary@sc2a.unige.ch by www.ccl.net (8.6.10/950822.1) id HAA04016; Fri, 8 Sep 1995 07:42:57 -0400 Received: from arwen.unibe.ch by chx400.switch.ch with SMTP (PP); Fri, 8 Sep 1995 13:42:19 +0200 Date: Fri, 8 Sep 1995 13:42:14 +0200 Message-Id: <9509081142.AA06025@solar.iac.unibe.ch> X-Sender: savary@sc2a.unige.ch X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: savary@sc2a.unige.ch (Francois Savary) Subject: k-points and Brillouin zone Hello, I posted a few weeks ago a question concerning k-points sets for the brillouin zone. Thank You for your replies. Here follows the references that might interest some you. Articles : Traylor et al., Phys. Rev. B 1971, 3, 3457. Chadi and Cohen, Phys. Rev. B 1973, 8, 5747. Monkhorst and Pack, Phys. Rev. B 1976, 13, 5188. Chadi, Phys. Rev. B, 16, 1746. Pack and Monkhorst, ibid. 1748. Ramirez and Boehm, Int. J. Quant. Chem. 1986, 30, 391. (the best in town) Rajagopal et al, Phys. Rev. Lett. 1994, 73, 1959. Books : Bradley and Cracknell,`The Mathematical Theory of Symmetry in Solids', Clarendon Press, Oxford 1972. (the best in town) Lax, `Symmetry Principles in Solid State and Molecular Physics', John Wiley & sons, NY 1974. Francois Savary ----------------------------------------------------------------- Savary Francois, Ph. D Department of inorganic and applied chemistry Univeristy of Geneva 30, quai Ernest Ansermet, CH-1211 Geneva 4 voice +4122 702 65 32 fax +4122 702 65 18 E-Mail savary@sc2a.unige.ch Institute for Inorganic and Physical Chemistry, University of Berne, Freiestr. 3, CH-3012 Bern, voice +4131 631 42 37, fax +4131 631 39 94 E-Mail savary@solar.iac.unibe.ch WWW : http://scsg9.unige.ch/eng/toc.html (in English) http://scsg9.unige.ch/tabmat.html (in French) http://scsg9.unige.ch/eng/pubdef.html (public defense of Ph.D) http://scsg9.unige.ch/eng/cv.html (resume) ----------------------------------------------------------------- From heelisp@delta.newi.ac.uk Fri Sep 8 08:59:16 1995 Received: from delta for heelisp@delta.newi.ac.uk by www.ccl.net (8.6.10/950822.1) id IAA05097; Fri, 8 Sep 1995 08:54:40 -0400 From: Date: Fri, 8 Sep 1995 13:52:54 +0100 Message-Id: <95090813525402@delta.newi.ac.uk> To: chemistry@www.ccl.net Subject: Powermac summary X-VMS-To: SMTP%"chemistry@www.ccl.net" Dear All, some weeks ago I asked for information on Powermac versions of Mopac. I received the following replies, thanks to all who sent information. Paul Heelis 1. GAMESS, ab initio programm http://www.msg.ameslab.gov/GAMESS/GAMESS.html or http://hackberry.chem.niu.edu/ChemistrySoftware.html contact Brett Bode. 2. A modelling package called CAChe which includes an implementation of MOPAC 6.0, contact CAChe Scientific - Oxford Molecular. The U.S. Office is in Beaverton Oregon, try zinnen@cache.com 3. Chem-x is now ported to powermac and the chemQM module has mopac 6. Chemical design at UK fax 01608 642244 or USA 1 201 529 2443 From jkl@ccl.net Fri Sep 8 10:14:18 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA06916; Fri, 8 Sep 1995 10:05:54 -0400 Received: from phem3 for JOLANALA%PLPUAM11.BITNET@phem3.acs.ohio-state.edu by bedrock.ccl.net (8.6.10/950822.1) id KAA16153; Fri, 8 Sep 1995 10:05:53 -0400 Received: from PLPUAM11.AMU.EDU.PL (MAILER@PLPUAM11) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HV12RR8QN48Y5KBG@phem3.acs.ohio-state.edu>; Fri, 8 Sep 1995 10:05:46 EDT Received: from PLPUAM11 (JOLANALA) by PLPUAM11.AMU.EDU.PL (Mailer R2.07) with BSMTP id 5978; Fri, 08 Sep 95 16:04:59 CET Date: Fri, 08 Sep 1995 15:48:48 +0100 (CET) From: Jolanta Latosinska Subject: electric field gradient (Gaussian94) To: CCL Message-id: <01HV12RSKYRA8Y5KBG@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Dear Neters, does anyone know what is the definition of electric field gradient in x,y,z coordinates and tensor representation (i.e. 3xx-rr, 3yy-rr, 3zz-rr)? The values of the components are completely diffrent (about 1000x). I am not sure which values I should use to calculate nuclear quadrupole coupling constant. Thank you for help, Jolanta Latosinska ----------------------------------------------------------------------- Jolanta Latosinska Institute of Physics, Adam Mickiewicz University, Poznan, Poland e-mail: jolanala@plpuam11.amu.edu.pl or jolanala@phys.amu.edu.pl ----------------------------------------------------------------------- From jkl@ccl.net Fri Sep 8 10:59:17 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA07901; Fri, 8 Sep 1995 10:48:06 -0400 Received: from farmacia.far.ub.es for ramon@far.ub.es by bedrock.ccl.net (8.6.10/950822.1) id KAA16672; Fri, 8 Sep 1995 10:47:54 -0400 Message-Id: <199509081447.KAA16672@bedrock.ccl.net> Received: by farmacia.far.ub.es (16.6/16.2) id AA13342; Fri, 8 Sep 95 16:45:11 +0200 From: Ramon Pouplana Subject: dipole_moments_experimentally To: chemistry@ccl.net Date: Fri, 8 Sep 95 16:45:11 METDST Mailer: Elm [revision: 66.25] Dear netters I would like to ask if you know anyone could measure me experimentally the dipole moments in gas fase of aromatic compounds. Thanks! Ramon Pouplana Unitat de Fisico-Quimica Facultat de Farmacia Universitat de Barcelona Barcelona Spain From jkl@ccl.net Fri Sep 8 11:44:20 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA08854; Fri, 8 Sep 1995 11:33:32 -0400 Received: from shiva.jussieu.fr for bouyer@ext.jussieu.fr by bedrock.ccl.net (8.6.10/950822.1) id LAA17256; Fri, 8 Sep 1995 11:33:29 -0400 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id RAA18835 for ; Fri, 8 Sep 1995 17:33:28 +0200 Received: from [134.157.11.12] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Fri, 8 Sep 1995 17:33:26 +0200 X-Sender: bouyer@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 8 Sep 1995 17:39:45 +0100 To: chemistry@ccl.net From: bouyer@ext.jussieu.fr (Frederic BOUYER) Subject: Symmetry number Hi everybody, Is there anybody out there who can explain to me the exact definition (and physical/chemical meanings) of the symmetry number, the one that occurs in the rotational contributions of thermochemistry functions ? Thank you in advance. Frederic Bouyer Lab. Electrochimie et de Chimie Analytique http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/ From jkl@ccl.net Fri Sep 8 13:44:18 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA11565; Fri, 8 Sep 1995 13:35:24 -0400 Received: from bosoleil.ci.umoncton.ca for sichelj@Umoncton.CA by bedrock.ccl.net (8.6.10/950822.1) id NAA00885; Fri, 8 Sep 1995 13:35:21 -0400 Received: by bosoleil.ci.umoncton.ca (1.37.109.16/16.2) id AA208371765; Fri, 8 Sep 1995 14:36:05 -0300 Date: Fri, 8 Sep 1995 14:36:05 -0300 (ADT) From: "John-M. Sichel" Sender: "John-M. Sichel" Reply-To: "John-M. Sichel" Subject: Re: CCL:Symmetry number To: Frederic BOUYER Cc: chemistry@ccl.net In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII On Fri, 8 Sep 1995, Frederic BOUYER wrote: > Is there anybody out there who can explain to me the exact definition (and > physical/chemical meanings) of the symmetry number, the one that occurs in > the rotational contributions of thermochemistry functions ? The symmetry number is defined as the order of the rotational subgroup of the molecular symmetry group. This equals the number of indistinguishable orientations of the molecule which can be interconverted by rotation alone. Exs. NH3: 3, CH4: 12, C2H4: 4, C6H6: 12, XeF4(square planar): 8 The thermodynamic significance (in NH3 for example) is that rotation leads to sets of 3 identical "states" which are really only one state according to the Pauli principle. The partition function (sum-over-states) is therefore smaller by a factor of 3, and the entropy is reduced by R ln 3. John Sichel, Universite de Moncton, Canada From toukie@zui.unizh.ch Fri Sep 8 15:59:20 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/950822.1) id PAA14578; Fri, 8 Sep 1995 15:52:13 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA01878; Fri, 8 Sep 95 21:52:11 +0200 X-Nupop-Charset: Swiss Date: Fri, 8 Sep 1995 20:49:52 +0100 (MET) From: "Hr. Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <74993.toukie@zui.unizh.ch> To: chemistry@www.ccl.net Subject: Urgent ? re PCModel for Windows Dear Colleagues; The following questions pertain to the molecular modelling programme PCModel for Windows, manufactured by Serena Software of Bloomington, Indiana. (I have PCModel for Windows version 5.13): (i) Does PCModel for Windows have a mode where you simply give it a com- mand, including an input structure file name, and have it return an output file; in other words, does it have a batch mode, or is it entirely driven by clicking buttons with a mouse? (ii) Does PCModel have a scripting language or a command file structure? For example, will PCModel for Windows allow you, in a command file, to a. specify the input file b. specify values for specific torsion angles c. calculate the energy of the modified structure? Please respond directly to me at your earliest convenience. I thank all responders in advance for their kind cooperation in the above matter. Yours most respectfully, (Dr.) S. Shapiro Inst. f. orale Mikrobiol. u. allg. Immunol. Zent. f. Zahn-, Mund- u. Kieferheilkd. der Univ. ZH Plattenstr. 11 Postfach CH-8028 Zuerich 7 Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83