From kdobbs@brahms.udel.edu Thu Oct 22 02:28:52 1992 Date: Thu, 22 Oct 1992 06:28:52 -0400 From: Kerwin D Dobbs To: CHEMISTRY@oscsunb.ccl.net, scsupham@reading.ac.uk Subject: Re: Local Density Methods ? John Upham, Take a look at a recent publication of mine (J. Phys. Chem. 1992, 96, 6630) for a systematic application of 2 local density functional methods (Dmol and DGauss) to molecular transition metal compounds. You will learn that these two programs produce geometries and vibrational frequencies which are in much better agreement with experiment as compared to a similar Hartree-Fock study (which just happens to be another paper of mine, 8^) ). Now, as far as relative energetics go, we are trying to get a handle on that right now, but you may want to consult any recent papers of Tom Ziegler in this arena for now. If I recall correctly, X-alpha is fine for ionization potentials as long as you have experimental geometries to work with. I do not recall it being able to do geometry optimizations. DMol is marketed by Biosym and commands a hefty price. However, since it looks like you are in an academic institution, you may be able to work out a "reasonable" deal with one of their salescritters. DGauss is part of the Unichem package from Cray and requires a Silicon Graphics workstation for the graphical user interface. If you have access to both of these computers, talk to your local Cray rep and see what you can work out. Kerwin Dobbs (kdobbs@brahms.udel.edu) From reinert@VAX.MPIZ-KOELN.MPG.dbp.de Thu Oct 22 15:38:44 1992 Date: Thu, 22 Oct 1992 14:38:44 +0100 From: reinert@VAX.MPIZ-KOELN.MPG.dbp.de To: chemistry@ccl.net Subject: E-Mail adress of Francois Major? Hello, Does anybody know the e-mail adress of Francois Major (in former times: National Center for Biotechnology Information, National Institutes of Health, Bethesda, MD 20894)? Some months ago he mailed me that his RNA-Modeling program MC-Symm would be made ftp'able. Does somebody know from where I could get it? Many thanks i advance! Peter Reinert MPI fuer Zuechtungsforschung Koeln E-mail: reinert@vax.mpiz-koeln.mpg.dbp.de From bayard@chitheo1.univ-lyon1.fr Thu Oct 22 17:59:08 1992 Date: Thu, 22 Oct 1992 16:59:08 +0100 From: BAYARD Francois URA805 LYON 72 44 82 79 To: CHEMISTRY@ccl.net Subject: IR normal mode analysis Dear netters, We are looking for programs able to calculate IR spectrum from a molecular structure. We have used one developped by a team in CEI (ex URSS) but we'd like to know if others products of that kind exist. We have heard about one sold by the company SATDLER in US does somebody have the address of this company ? Sincerely, Francois BAYARD | e-mail bayard@chitheo1.univ-lyon1.fr UNIVERSITE CLAUDE BERNARD LYON 1 | tel (+33) 72 44 82 79 43 Bd du 11 Novembre 1918 | fax (+33) 72 44 08 03 F-69622 VILLEURBANNE - FRANCE | -------------------------------------------------------------------------- From STINCH@IMISIAM.bitnet Thu Oct 22 14:49:55 1992 Date: Thu, 22 Oct 92 19:37:44 ITA From: Davide Proserpio Subject: Unit cell and Packing with Xmol To: CHEMISTRY@ccl.net Dears Netters I am looking for a program that produce an input file XYZ for Xmol starting from the crystallographic coordinate and generating the complete unit cell and maybe the packing. The input shold be the crystallographic coordinates, the space group (or event ually the symmetry trasformations) and the number of unit cell to be represente d. It will be nice to draw the unit cell. Thank you, regards davide **************************************************************** Davide M. Proserpio UNIVERSITA' DI MILANO ISTITUTO DI CHIMICA STRUTTURISTICA INORGANICA VIA VENEZIAN 21, 20133 MILANO - ITALY PHONE : 39-2-70635120 FAX : 39-2-70635288 E-MAIL: STINCH AT IMISIAM.MI.CNR.IT **************************************************************** From shen@athena.cs.uga.edu Thu Oct 22 11:48:54 1992 Date: Thu, 22 Oct 92 15:48:54 EDT From: Mingzuo Shen To: chemistry@ccl.net Subject: CASSCF input headache Hi all, Please do not laugh; I am having problems just preparing input for CASSCF calculations. I have access to the Hondo and Molcas programs and I tried to calculate H2O, without any success. Would somebody be kind enough to send me examples of CASSCF calculations in the format of Hondo and Molcas, for H2O (under C2v) and any other molecule you care to? I have read and am still trying to read between the lines of the manuals (or sort of manuals). Thanks in advance, Mingzuo Shen From zheng@violet.berkeley.edu Thu Oct 22 07:22:18 1992 Date: Thu, 22 Oct 92 14:22:18 -0700 From: zheng@violet.berkeley.edu To: chemistry@ccl.net Subject: Nobelist It's very interesting to know that this year's Nobelist was actually predicted (see May 1992 issue of Science Watch). Of course, they did not predict exactly which one in their list will win. It's very likely that next year's will also be in the list (the world's 50 most cited chemists ranked by total citations, 1984-1991). Yajun Zheng