From jolanala@phys.amu.edu.pl Mon Dec 8 05:38:55 1997 Received: from phys.amu.edu.pl for jolanala@phys.amu.edu.pl by www.ccl.net (8.8.3/950822.1) id EAA09723; Mon, 8 Dec 1997 04:59:45 -0500 (EST) From: Received: from ppp (pppa222.poznan.tpnet.pl [194.204.178.222]) by phys.amu.edu.pl (8.8.5/8.6.12) with SMTP id KAA25728; Mon, 8 Dec 1997 10:59:48 +0100 Message-Id: <199712080959.KAA25728@phys.amu.edu.pl> Comments: Authenticated sender is To: chemistry@www.ccl.net, hyperchem@hyper.com Date: Mon, 8 Dec 1997 10:58:43 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Ab initio basis set Return-receipt-to: jolanala@phys.amu.edu.pl Priority: normal In-reply-to: <199712041330.IAA19226@ftp.hyper.com> X-mailer: Pegasus Mail for Win32 (v2.54) Dear Netters, I would like to ask you about basis sets for iodine or anthimony. They are not included to Hyperchem 5.01 release. Could you help me in obtaining the appropriate parameters, especially for 6-31G** basis set, please? Jolanta Latosinska From metz@phindigo.oci.uni-heidelberg.de Mon Dec 8 10:38:59 1997 Received: from phindigo.oci.uni-heidelberg.de for metz@phindigo.oci.uni-heidelberg.de by www.ccl.net (8.8.3/950822.1) id KAA10868; Mon, 8 Dec 1997 10:03:55 -0500 (EST) Received: by phindigo.oci.uni-heidelberg.de (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id QAA24322; Mon, 8 Dec 1997 16:05:33 -0100 From: "Markus Metz" Message-Id: <9712081605.ZM24320@phindigo.oci.uni-heidelberg.de> Date: Mon, 8 Dec 1997 16:05:16 +0000 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: comparing methods Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, does anybody know some literature discussing the difference of metal-ligand bond lenghts as function of different methods (HF,MP2,DFT...)? Of course I will summarize. Thanks in advance, Markus. -- -------------------------------------------------------------------------------- Markus Metz Universitaet Heidelberg Tel.: 06221-54-6066 Organ.-Chem. Institut Lehrstuhl III Fax: 06221-54-4885 Im Neuenheimer Feld 270 69120 Heidelberg -------------------------------------------------------------------------------- From ashutosh@ti.com Mon Dec 8 11:08:47 1997 Received: from jester.ti.com for ashutosh@ti.com by www.ccl.net (8.8.3/950822.1) id JAA10783; Mon, 8 Dec 1997 09:51:57 -0500 (EST) Received: from dlep4.itg.ti.com ([157.170.188.63]) by jester.ti.com (8.8.8) with ESMTP id IAA12817; Mon, 8 Dec 1997 08:49:54 -0600 (CST) Received: from ti (AMISRA.sc.ti.com [157.170.2.70]) by dlep4.itg.ti.com (8.8.7/8.8.7) with SMTP id IAA25926; Mon, 8 Dec 1997 08:49:46 -0600 (CST) X-Mailer: BeyondMail for Windows/Professional 2.3 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7Bit To: chemistry@www.ccl.net, hyperchem@hyper.com, From: Ashutosh Misra Subject: re: CCL:Ab initio basis set Date: Mon, 8 Dec 1997 09:47:35 -0800 X-BeyondMail-Priority: 1 Message-Id: Conversation-Id: <199712080959.KAA25728@phys.amu.edu.pl> In-Reply-To: <199712080959.KAA25728@phys.amu.edu.pl> Reply-To: Ashutosh Misra X-Receipt-From-Agent: true Dear Jolanta, Attached below is the 6-31G(d) basis set for Iodine. Please consult the following papers by Glukhovtsev et al. regarding the use of all-electron iodine basis sets. (1) Glukhovtsev, M. N.; Pross, A.; McGrath, M. P.; Radom, L. J. Chem. Phys. 1995, 103, 1878. (2) Glukhovtsev, M. N.; Pross, A.; McGrath, M. P.; Radom, L. J. Chem. Phys. 1996, 104, 3407. Regards, Ashutosh --------------------------------------------------------- -I S 4 1.0 42297.957 0.0165457 6375.1354 0.1164656 1447.6218 0.4309597 390.94964 0.5667813 S 3 1.0 582.20124 -0.1144000 67.838092 0.6457644 29.640666 0.4265016 S 3 1.0 54.589064 -0.2773274 10.070202 0.8671635 4.5676679 0.2890370 S 3 1.0 8.8441340 0.3569170 2.0968138 -0.8254301 0.98611692 -0.3901444 S 2 1.0 1.5207770 0.2698431 0.27302449 -0.7625119 S 1 1.0 0.10795603 1.0000000 P 4 1.0 1997.5692 0.0239358 470.17426 0.1641003 147.12001 0.4915455 51.632190 0.4795349 P 3 1.0 158.66544 -0.0253934 21.085556 0.4791351 8.3903226 0.5879478 P 3 1.0 3.5785818 0.4341764 1.6034530 0.5290721 0.70343694 0.1113815 P 2 1.0 0.41515416 -0.3908686 0.17098833 -0.5190582 P 1 1.0 0.06856211 1.0000000 D 4 1.0 238.44881 0.0382347 69.545921 0.2205252 24.677895 0.5210939 9.0881485 0.4279063 D 3 1.0 5.9337495 0.2777183 2.2186322 0.5733560 0.80937642 0.3207317 D 1 1.0 0.266 1.000 **************************************************** Ashutosh Misra, Ph.D. Phone: 972-995-7552 Air Liquide Electronics Fax : 972-995-3204 Chemicals & Services, Inc. Pager: 972-598-1274 13546 N. Central Expressway M/S 301, Dallas, TX 75243 From simek@rudjer.irb.hr Mon Dec 8 11:39:01 1997 Received: from rudjer.irb.hr for simek@rudjer.irb.hr by www.ccl.net (8.8.3/950822.1) id LAA11165; Mon, 8 Dec 1997 11:31:55 -0500 (EST) Received: from tom (tom.irb.hr [161.53.129.102]) by rudjer.irb.hr (8.8.7/8.8.7) with SMTP id RAA20039; Mon, 8 Dec 1997 17:32:04 +0100 (MET) Message-ID: <348CAE5F.4F9F@rudjer.irb.hr> Date: Mon, 08 Dec 1997 18:35:11 -0800 From: Visnja Simek Reply-To: simek@rudjer.irb.hr Organization: Rudjer Boskovic Institute X-Mailer: Mozilla 3.01 (Win16; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Summary:Literature about excited electronic states-I Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi! Several days ago I posted the following mail: > Hello! > I would appreciate if somebody point me to books, reviews or other > sources dealing with the electronic excited states from theoretical(!) > and experimental point of view. Only few suggestions ( :( ) came to my adress and I am very grateful for them to Alf Thanner, Jens Spanget-Larsen and David Young. The suggestions are: From: Alf Thanner J. Michl, E. W. Thulstrup: "Spectroscopy with Polarized Light" VCH Publishers, Paperback Edition 1995. ------------------------------------------------------ and From:David Young > I have an introductory description of techniques for performing >excited state calculations on the web at > > http://www.auburn.edu/~youngd2/topics/contents.html --------------------------------------------------------------------- However, that's not all, folks! Visnja ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Visnja Simek Rudjer Boskovic Institute HR-10001 Zagreb, CROATIA phone:(385-1) 456 11 46 fax:(385-1) 27 26 48 e-mail:simek@rudjer.irb.hr; simek@faust.irb.hr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From simek@rudjer.irb.hr Mon Dec 8 12:00:56 1997 Received: from rudjer.irb.hr for simek@rudjer.irb.hr by www.ccl.net (8.8.3/950822.1) id LAA11183; Mon, 8 Dec 1997 11:37:53 -0500 (EST) Received: from tom (tom.irb.hr [161.53.129.102]) by rudjer.irb.hr (8.8.7/8.8.7) with SMTP id RAA22037; Mon, 8 Dec 1997 17:38:29 +0100 (MET) Message-ID: <348CAFE4.66DD@rudjer.irb.hr> Date: Mon, 08 Dec 1997 18:41:40 -0800 From: Visnja Simek Reply-To: simek@rudjer.irb.hr Organization: Rudjer Boskovic Institute X-Mailer: Mozilla 3.01 (Win16; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Summary:Literature about excited electronic states-II Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi again! The previous question was certainly too general (Summary:Literature about excited electronic states-I). More precisely, the excited states of molecules are objects I have started to cope with recently. Since one or two good books would be of great help, I have made search over the net. The list of books I have found is given below. I would be very thankful if you can strongly recommend some of the books on the basis of your own experiece. Thanks, people! Best regards, Visnja ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ VCH, New York: Kavarnos, G. J. ,Fundamentals of Photoinduced Electron Transfer, 1993. VIII, 358 pages, 132 figures, 31 tables. Hardcover. ,DM 132.00. ISBN 3-527-27856-7 (VCH, New York) Ramamurthy, V.,Photochemistry in Organized and Constrained Media,1991. XVI, 875 pages with 283 figures, 6 in color, and 67 tables. Hardcover.,DM 245.00. ISBN 3-527-27936-9 (VCH, New York) Michl, J., Thulstrup, E.W. Spectroscopy with Polarized Light, Solute Alignment by Photoselection, Liquid Crystals, Polymers, and Membranes , 1995. XVI, 576 pages with 139 figures. Softcover. ,DM 98.00. ISBN 1-56081-910-3 (VCH, New York) Klessinger, M., Michl, J.,Excited States and Photo-chemistry of Organic Molecules ,1995. XXIV, 537 pages, 246 figures, 24 tables. Hardcover.,DM 145.00. ISBN 1-56081-588-4 (VCH, New York) Kavarnos, G. J.,Fundamentals of Photoinduced Electron Transfer,1993. VIII, 358 pages, 132 figures, 31 tables. Hardcover. ,DM 132.00. ISBN 3-527-27856-7 (VCH, New York) Highly Excited Molecules: Relaxation, Reaction, and Structure; ACS Symposium, Series No. 678; Mullin, A. S and Schatz, G. C., Editors; ISBN: 0-8412-3534-1; Catalog No. 3534-1-419; Due November 1997; 344 pages; Clothbound; $110.95. Photochemistry, Volume 27; The Royal Society of Chemistry: Specialist Periodical Report; Gilbert, A., Senior Reporter; ISBN: 0-85404-4051; Catalog No. 4405-1-419; Published December 1996; 480 pages; Clothbound; $341.00. Molecular Distortions in Ionic and Excited States , Editors - Peter V. Schastnev, Institute of Chemical Kinetics and Combustion, Russian Academy of Sciences and Lyudmila N. Shchegoleva Novosibirsk Institute of Organic Chemistry, Russian Academy of Sciences Catalog number 4579WGBA August 1995, 192 pp., ISBN: 0-8493-4579-0, U.S. $219.00 / Outside U.S. $263.00 Photodegradation of Water Pollutants, Martin M. Halmann, Professor Emeritus, Department of Environmental Science and Energy Research, Weizmann Institute of Science, Rehovot, Israel Catalog number 2459 December 1995, 320 pp., ISBN: 0-8493-2459-9 U.S. $79.95// Outside U.S. $96.00 ELSEVIER: Photochromism, 1990, Molecules and Systems, H. Dürr, Universität des Saarlandes, Saarbrücken, BRDand H. Bouas-Laurent, Université de Bordeaux 1, Talence, France Photo-reactive Materials for Ultrahigh Density Optical Memory, 1994, MITI Research and Development Program on Basic Technologies for Future Industries, M. Irie, Kyushu University, Institute of Advanced Material Study, Fukuoka, Japan Photochemistry, 1997, G. Gauglitz Electronic Absorption Spectra of Radical Ions, T. Shida, Dept. of Chemistry, Faculty of Science, Kyoto University, Kyoto, Japan, 1988, ISBN: 0-444-43035-0 xiv + 446 pages Price: Order form NLG 702.00 US$ 403.50 Dynamics of Excited Molecules, Kozo Kuchitsu, Department of Chemistry, Josai University, Sakado, 350-02 Japan 1994, ISBN: 0-444-81796-4 630 pages Price: Order form NLG 551.00 US$ 316.50 Electron Tunneling in Chemistry, R.F. Khairutdinov, K.I. Zamaraev and V.P. Zhadanov, 1989, ISBN: 0-444-87364-3 xiv + 360 pages Price: Order form NLG 550.00 US$ 316.00 The Formation and Decay of Excited Species, C.H. Bamford, C.F.H. Tipper and R.G. Compton, 1969, ISBN: 0-444-40802-9 xii + 300 pages Price: Order form NLG 420.00 US$ 241.50 Academic Press: SBN: 0123943205, Title: Organic Photochemistry:,Author: Professor Jacques Kagan, University of Illinois, U Imprint: Academic Press, Published: April 1993,US Price: $76.00 ISBN: 0124177557, Title: Photobiology,Author: KOHEN/HIRSCHBERG ,Published: August 1995,US Price: $74.00 ISBN: 0122086619, Title: The Photosynthetic Reaction Center (Vol 1) Author: J. Deisenhofer & J. Norris Cover Imprint: Academic Press, Published: July 1993, US Price: $100.00 PRENTICE HALL Quantum Chemistry And Molecular Spectroscopy, 1/e Clifford E. Dykstra, Purdue University, Published October, 1991 by Prentice Hall,Engineering, Science & Math, Copyright 1992, 480 pp.ISBN 0-13-747312-5 Quantum Mechanics in Chemistry, 1/e,George C. Schatz, Northeastern University, Mark A. Ratner, Northeastern University Published January, 1993 by Prentice Hall, Engineering, Science & Math Copyright 1993, 352 pp.,ISBN 0-13-747585-3 Molecular Spectroscopy, 1/e, Jeanne L. McHale, University of Idaho, Coming December, 1997 from Prentice Hall Engineering, Science & Math, Copyright 1998, 352 pp.,ISBN 0-13-229063-4 Chemical Reactions in Clusters, Edited by Elliot R. Bernstein, Professor and Associate Chairman, Department of Chemistry, Colorado State ,University 270 pages, numerous line figures, tables, 234mm x 156mm Series: Topics in Physical Chemistry Imprint: OUP USA Publication date: July 1996 Hardback, 0-19-509004-7 UK Price: £37.95 Photochemistry, Carol E. Wayne and Richard P. Wayne, University Lecturer in Chemistry, University of Oxford , Affordable for undergraduates Relevant, interesting and useful examples of applications in everyday life Introduces an important topic and relates it to other core chemistry areas such as kinetics spectroscopy and symmetry 96 pages, 50 black and white line figures, 246mm x 189mm Series: Oxford Chemistry Primers Publication date: May 1996Paperback, 0-19-855886-4 UK Price: £5.99 Spectra of Atoms and Molecules Peter F. Bernath, Department of Chemistry, University of Waterloo, Ontario, Canada Clear and thorough textbook Emphasises the fundamental principles of spectroscopy Large number of excellent problems Includes many diagrams and illustrations 412 pages, numerous line figures, tables, 253mm x 177mm Series: Topics in Physical Chemistry Imprint: OUP USA Publication date: May 1995 Hardback, 0-19-507598-6 UK Price: £41.95 Unimolecular Reaction Dynamics Theory and Experiments, Tomas Baer, Professor of Chemistry, University of North Carolina, and William L. Hase, Professor of Chemistry, Wayne State University Suitable for the experimentalist and the theorist An excellent supplementary text 446 pages, numerous line figures, tables, 234mm x 156mm Series: International Series of Monographs on Chemistry Imprint: OUP USA Publication date: August 1996 Hardback, 0-19-507494-7 UK Price: £55.00 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Visnja Simek Rudjer Boskovic Institute HR-10001 Zagreb, CROATIA phone:(385-1) 456 11 46 fax:(385-1) 27 26 48 e-mail:simek@rudjer.irb.hr; simek@faust.irb.hr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From dino@eik.bme.hu Mon Dec 8 12:39:01 1997 Received: from goliat.eik.bme.hu for dino@eik.bme.hu by www.ccl.net (8.8.3/950822.1) id MAA11686; Mon, 8 Dec 1997 12:25:26 -0500 (EST) Received: (from dino@localhost) by goliat.eik.bme.hu (8.8.7/8.8.7) id WAA12569 for chemistry@www.ccl.net; Fri, 5 Dec 1997 22:16:29 +0100 (MET) From: SZIEBERTH Denes Message-Id: <199712052116.WAA12569@goliat.eik.bme.hu> Subject: g94 irc problem To: chemistry@www.ccl.net Date: Fri, 5 Dec 1997 22:16:28 +0100 (MET) MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CCL'ers Several of my internal reaction coordinate -following optimum searches run into the same problem: from a TS which has a negative frequency apparently corresponding to a dissociation, the resulting minima in both direction are the same. Has anyone experienced similar problems? Could it be a problem of the IRC method implemented in gaussian? I'd be grateful for any kind of help. Denes Szieberth Dept. of Inorganic Chemistry Technical University of Budapest Hungary dino@goliat.eik.bme.hu From jim@gnosis.chem.queensu.ca Mon Dec 8 13:38:59 1997 Received: from gnosis.chem.queensu.ca for jim@gnosis.chem.queensu.ca by www.ccl.net (8.8.3/950822.1) id NAA12010; Mon, 8 Dec 1997 13:25:42 -0500 (EST) Received: from localhost (jim@localhost) by gnosis.chem.queensu.ca (8.7.5/8.7.3) with SMTP id OAA29334 for ; Mon, 8 Dec 1997 14:30:19 -0500 Date: Mon, 8 Dec 1997 14:30:18 -0500 (EST) From: Jim Clark To: cclpost Subject: Zindo/S Al parameters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I'm looking for some references to any Zindo/S parameters for Aluminum. I'm using hyperchem and there aren't any default values in the parameter file. Cheers, JIM From rassolov@chem.nwu.edu Mon Dec 8 13:42:46 1997 Received: from mercury.chem.nwu.edu for rassolov@chem.nwu.edu by www.ccl.net (8.8.3/950822.1) id MAA11790; Mon, 8 Dec 1997 12:44:03 -0500 (EST) Received: from [129.105.14.220] (potassium.chem.nwu.edu [129.105.14.220]) by mercury.chem.nwu.edu (8.8.5/8.8.5) with ESMTP id LAA20017; Mon, 8 Dec 1997 11:43:36 -0600 (CST) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 8 Dec 1997 11:43:39 -0600 To: chemistry@www.ccl.net From: "Vitaly A. Rassolov" Subject: Re:6-31G set for iodine Cc: ashutosh@ti.com Dear CCLers: I want to alert those who are interested in all-electron basis sets for heavier elements that some basis sets beyond the second row are mislabeled. For instance, the 6-31G notation for the basis set has a very definite meaning: This set has 6 basis functions for each core orbital, and the valence orbitals are split into two contractions with 3 and 1 Gaussians in each. Traditionally, these sets also share s and p exponents, and are either fully or nearly fully optimized. Unfortunately, very different basis sets are often labeled as 6-31G or 6-311G, with stars or (d) attached to them. Gaussian 94 even mislabels Wachters-Hay set for first-row transition metals as 6-311G in its library (granted, they explain it in the manual, but some people don't read those things). The use of mislabeled (but often otherwise fine) basis sets can lead to the imbalance between the ligands and metals. Currently, the "true" 6-31G(stars or d's) and 6-311G(stars or d's) are not available beyond Ar. We extended 6-31G* through Zn, and in the process of publishing them. Ahlrichs' group also has some fully optimized sets through Kr. Those who need basis sets can check http://www.emsl.pnl.gov:2080/forms/basisform.html for the available basis sets and their descriptions. Vitaly Rassolov Department of Chemistry tel. (847) 491-3423 Northwestern University 2145 Sheridan Rd. rassolov@chem.nwu.edu Evanston, IL 60208-3113 From oldziej@IRO.UMontreal.CA Mon Dec 8 15:39:02 1997 Received: from lagrande.iro.umontreal.ca for oldziej@IRO.UMontreal.CA by www.ccl.net (8.8.3/950822.1) id OAA12627; Mon, 8 Dec 1997 14:46:39 -0500 (EST) Received: from localhost (oldziej@localhost) by lagrande.iro.umontreal.ca (8.8.8/8.8.8) with SMTP id OAA19163 for ; Mon, 8 Dec 1997 14:46:37 -0500 (EST) Date: Mon, 8 Dec 1997 14:46:37 -0500 (EST) From: Stanislaw Oldziej To: chemistry@www.ccl.net Subject: AMBER parameters In-Reply-To: <199712052116.WAA12569@goliat.eik.bme.hu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I'm looking for: 1. Parameters (references) for metal cations like Mg2+, Pb2+, Mn2+, Cd2+ ect. for AMBER force-field. 2. For good reference about solvatation of metal cations. Thank You, Dr Stanisalw Oldziej DIRO University of Montreal CANADA From bruno@antas.agraria.uniss.it Mon Dec 8 17:39:08 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id QAA13125; Mon, 8 Dec 1997 16:46:54 -0500 (EST) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Mon, 08 Dec 97 22:47:04 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA46333; Mon, 8 Dec 97 22:47:21 +0100 Date: Mon, 8 Dec 1997 22:45:13 +0100 (NFT) From: "Dr. Bruno Manunza" To: jolanala@phys.amu.edu.pl Cc: chemistry@www.ccl.net, hyperchem@hyper.com Subject: Re: CCL:Ab initio basis set In-Reply-To: <199712080959.KAA25728@phys.amu.edu.pl> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 8 Dec 1997 jolanala@phys.amu.edu.pl wrote: > Dear Netters, > I would like to ask you about basis sets for iodine or anthimony. > They are not included to Hyperchem 5.01 release. > Could you help me in obtaining the appropriate parameters, especially > for 6-31G** basis set, please? > Jolanta Latosinska Dear Jolanta, you'll find links to several basis sets data banks on our software links page at: http://antas.agraria.uniss.it check under Quantum Chemistry software. Hope it helps and sorrry if you already checked those links. regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari 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 web: http://antas.agraria.uniss.it From qiang@tammy.harvard.edu Mon Dec 8 23:39:03 1997 Received: from tammy.harvard.edu for qiang@tammy.harvard.edu by www.ccl.net (8.8.3/950822.1) id WAA14478; Mon, 8 Dec 1997 22:46:18 -0500 (EST) Received: from topanga.harvard.edu (topanga [128.103.92.179]) by tammy.harvard.edu (8.8.2/8.8.2) with ESMTP id WAA05209 for ; Mon, 8 Dec 1997 22:52:39 -0500 (EST) Received: from localhost (qiang@localhost) by topanga.harvard.edu (8.8.2/8.8.2) with SMTP id WAA28078 for ; Mon, 8 Dec 1997 22:39:04 -0500 (EST) Date: Mon, 8 Dec 1997 22:39:04 -0500 (EST) From: Qiang Cui To: chemistry@www.ccl.net Subject: molecular volume calculations. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, folks. a simple question concerning the MC volume calculations implemented in the Gaussian program. Most times I can get a sensible number out of the calculations, but sometimes I got ridiculous number like 0.000 bohr**3/mol!? Is this caused by the diffuse functions I've included? Is there a way to get rid of the problem? Thanks! ___________________________________________________________________________ Qiang Cui Dept. of Chem. _ __..-;''`--/'/ /.',-`-. Harvard Univ. (`/' ` | \ \ \\ / / / / .-'/`,_ 12 Oxford St., /'`\ \ | \ | \| // // / -.,/_,'-, Cambridge, MA 02138 /<7' ; \ \ | ; ||/ /| | \/ |`-/,/-.,_,/') (617)-495-8997 / _.-, `,-\,__| _-| / \ \/|_/ | '-/.;.\' (617)-495-1775 `-` f/ ; / __/ \__ `/ |__/ | `-' | -| =|\_ \ |-' | http://euch4m.chem.emory.edu/~qiang __/ /_..-' ` ),' // ((__.-'((___..-'' \__.' 65 Dane Street Somerville, MA 02143 (617)-623-5123 __________________________________________________________________________