From jkl@ccl.net Mon Mar 24 00:59 EST 1997 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.8.3/950822.1) id AAA25842; Mon, 24 Mar 1997 00:59:51 -0500 (EST) Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id AAA07905; Mon, 24 Mar 1997 00:59:50 -0500 (EST) From: Jan Labanowski Date: Mon, 24 Mar 1997 00:59:50 -0500 (EST) Message-Id: <199703240559.AAA07905@krakow.ccl.net> To: chemistry@www.ccl.net Subject: DGauss basis sets coversion scripts available Cc: jkl@ccl.net Dear Netters, I wrote two small perl scripts which convert basis set format from the one used by DGauss (a DFT code which is often a part of UNICHEM and currently distributed by Oxford Molecular - http://www.oxmol.com) to the one used by deMon (a DFT code coming from Prof. Salahub group at Universite de Montreal - http://www.cerca.umontreal.ca/science/chimie.html). The scripts are available in CCL archives in: http://www.ccl.net/cca/software/PERL/basis/dg2dm.html or ftp://www.ccl.net/pub/chemistry/software/PERL/basis or get them via e-mail by sending a message: select chemistry cd software/PERL/basis get * quit to MAILSERV@www.ccl.net By the way... In ancient times, when UNICHEM was a part of Cray Reseach, Inc., the DGauss basis sets were available on the Web page. Of course, I grabbed them immediately, and have my private copy. Then, obviously, they disappeared. Of course, they have this copyright notice, so do not ask me for a copy -- I cannot distribute them. These sets were specifically optimized for DFT. While the portion related to lighter elements was published [N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70,560 (1992)], and therefore they are in public domain (you can get them from CCL archives as a part of DeFT program by Alain St-Amant), the sets for heavier elements are still used "under the table", so to speak. Any chance that someone can give me a permission to put them in the archives of CCL (I can reformat them and change the notices, if this is a problem) or maybe owners of DGauss would be kind to put them on the net? I understand that they are an asset, but they are already out there, and what is done, is done... Jan Labanowski jkl@ccl.net From kruglyak@qnet.odessa.ua Mon Mar 24 03:31:32 1997 Received: from ignet.ignet.odessa.ua for kruglyak@qnet.odessa.ua by www.ccl.net (8.8.3/950822.1) id CAA14314; Mon, 24 Mar 1997 02:47:41 -0500 (EST) Received: from qnetua.UUCP (uuqnet@localhost) by ignet.ignet.odessa.ua (8.7.3/8.6.9) with UUCP id JAA24767 for chemistry@www.ccl.net; Mon, 24 Mar 1997 09:19:48 +0200 X-Authentication-Warning: ignet.ignet.odessa.ua: uuqnet set sender to qnetua!qnet.odessa.ua!kruglyak using -f Received: by qnet.odessa.ua (dMail for DOS v1.23, 15Jun94); Mon, 24 Mar 1997 08:23:41 +0200 To: chemistry@www.ccl.net References: <9703221501.AA08512@srv-m.mpei.ac.ru> Message-Id: Organization: QuantumNet Date: Mon, 24 Mar 1997 08:23:41 +0200 (EET) Return-Receipt-To: kruglyak@qnet.odessa.ua From: "Yurii Kruglyak" X-Mailer: dMail [Demos Mail for DOS v1.23] Subject: CCL:MMX for systems with metal ions Lines: 55 Alexander wrote: Dear Colleagues, users of PCModel, I am very interested in how the MMX field treat metal cations. Any hints or references would be greatly appreciated. Other experience in using this force field would also be rather precious. All answers will be summarized. With best wishes for successful calculations Alexander Bagatur'yants ******************************************************************** * Prof. Alexander A. Bagatur'yants Phone: (007)-(095)-9362588 * * Center on Photochemistry Fax: (007)-(095)-9361255 * * Russian Academy of Science (007)-(095)-4335325 * * ul. Novatorov 7a, Moscow E-mail phch@srv-m.mpei.ac.ru * * 117421 RUSSIA sasha@mx.icp.rssi.ru * ******************************************************************** Dear Alexander, Dr. Victor Kuzmin, Dept of Molecular Electronics, Odessa State University victor@ignet.odessa.ua and his group have developed DISMOL, MMX like soft specially designed for molecular systems with metal ions. Some initial references to this soft may be found in Tim Clark, A handbook of computational chemistry, "Mir", Moscow, 1990, p. 376. Sincerely, -- ======================================================================= Professor Yuri Kruglyak Department of Molecular Electronics kruglyak@qnet.odessa.ua Odessa State University quantum@ignet.odessa.ua Dvoryanskaya St. 2 FaxLine: +380-482-637785 ODESSA 270100 UKRAINE Voice : +380-482-603314 ======================================================================= QuantumNet Public Association: http://www.patriot.net/users/eslone/qnet [QuantumNet U.S. Office] http://194.44.93.1/friends/qnet M http://mos.net/hp/nexus I http://www.cs.wayne.edu/~kjz/ismebc/ResGrps.html R http://freenet.kiev.ua/ciesin/partners.html R Gopher://www.ccl.net:73/1m/info/societies/Quantum-Net O R S ======================================================================= Richard P. Feynman' Foundation Friends of Tuva' FSU Office: www.patriot.net/users/eslone/tuva.htm ======================================================================= From tp@elptrs7.rug.ac.be Mon Mar 24 09:31:28 1997 Received: from elptrs7.rug.ac.be for tp@elptrs7.rug.ac.be by www.ccl.net (8.8.3/950822.1) id JAA21536; Mon, 24 Mar 1997 09:27:06 -0500 (EST) Received: from localhost by elptrs7.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA02780; Mon, 24 Mar 1997 15:27:29 +0100 Date: Mon, 24 Mar 1997 15:27:28 +0100 (NFT) From: "Park, Tae-Yun" To: Computational Chemistry List Subject: Help on a rate constant data Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, One of my collegues is tring to find the information on the rate constant of a specific reaction described below. Does anyone knows about the rate constant of the following reaction?? F+N2O -> FO +N2. It would be better if the information on the temperature dependencies, i.e., activation energy and the preexponentional factor is available. Any information/suggestion would be greatly appreciated. Thanks in advance Sincerely, Park, TAE-YUN =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= State University of Ghent Laboratorium voor Petrochemische Techniek Krijgslaan 281, Blok S5 9000 Gent, Belgium TEL:+(32)-0(9)-264-4527 FAX:+(32)-0(9)-264-4999 e-mail: tp@elptrs7.rug.ac.be =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From Geoffrey@averell.umh.ac.be Mon Mar 24 12:31:29 1997 Received: from averell.umh.ac.be for Geoffrey@averell.umh.ac.be by www.ccl.net (8.8.3/950822.1) id LAA22746; Mon, 24 Mar 1997 11:36:24 -0500 (EST) From: Received: by averell.umh.ac.be (AIX 3.2/UCB 5.64/4.03) id AA22438; Mon, 24 Mar 1997 17:28:25 +0100 Message-Id: <9703241628.AA22438@averell.umh.ac.be> Subject: X-ray coordinates of [Ru(bipy)3]2+ To: chemistry@www.ccl.net (CCL Computational Chemistry List) Date: Mon, 24 Mar 1997 17:28:25 +0100 (NFT) X-Mailer: ELM [version 2.4 PL0] Content-Type: text Dear CCl'ers, I'm looking for the X-ray coordinates of the complexe [Ru(bipy)3]2+ to study its properties. I have a reference with a structural description but i would like to describe the system with its whole symetry. Is there anyone who could help me? Thank you very much for your help, Geoffrey ********************************************************************************** * Geoffrey * Service de Chimie des Materiaux Nouveaux * * Pourtois, PhD student - Assistant * Center for Research in * * e-mail : Geoffrey@averell.umh.ac.be * Molecular Electronics and Photonics * * tel : +32 65 37 3363 * University of Mons-Hainaut 7000 Mons * * fax : +32 65 37 3366 * Belgium * * +32 65 37 3054 * * * http://morris.umh.ac.be/ * * ********************************************************************************** From perlstein@chem.chem.rochester.edu Mon Mar 24 14:31:37 1997 Received: from chem.chem.rochester.edu for perlstein@chem.chem.rochester.edu by www.ccl.net (8.8.3/950822.1) id OAA24405; Mon, 24 Mar 1997 14:31:19 -0500 (EST) Received: from stc.chem.rochester.edu (stc.chem.rochester.edu [128.151.176.25]) by chem.chem.rochester.edu (8.8.5/8.8.5) with SMTP id OAA02929; Mon, 24 Mar 1997 14:30:33 -0500 (EST) Sender: jperl@chem.chem.rochester.edu Message-ID: <3336D54A.41C6@chem.chem.rochester.edu> Date: Mon, 24 Mar 1997 14:26:02 -0500 From: Jerry Perlstein Organization: University of Rochester X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP20) MIME-Version: 1.0 To: Geoffrey@averell.umh.ac.be CC: perlstein@chem.chem.rochester.edu, CCL Computational Chemistry List Subject: Re: CCL:X-ray coordinates of [Ru(bipy)3]2+ References: <9703241628.AA22438@averell.umh.ac.be> Content-Type: multipart/mixed; boundary="------------167E2781446B" This is a multi-part message in MIME format. --------------167E2781446B Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Geoffrey-I have attached a list of the x-ray structures for [Ru(bipy)3]2+ taken from the Cambridge Structural Database. You can look up the coordnates in the original references. Geoffrey@averell.umh.ac.be wrote: > > Dear CCl'ers, > > I'm looking for the X-ray coordinates of the complexe [Ru(bipy)3]2+ to > study its properties. I have a reference with a structural description > but i would like to describe the system with its whole symetry. > > Is there anyone who could help me? > > Thank you very much for your help, > > Geoffrey > > ************** Jerry Perlstein Center for Photoinduced Charge Transfer Department of Chemistry University of Rochester Rochester,NY 14627-0216 Tel: (716)275-2511 FAX: (716)242-9485 perlstein@chem.chem.rochester.edu http://stcoff.chem.rochester.edu/perlstein.html --------------167E2781446B Content-Type: text/plain; charset=us-ascii; name="junk.jnl" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="junk.jnl" ---------+---------+---------+---------+---------+---------+---------+---------+ BPYRUF tris(2,2'-Bipyridyl)-ruthenium(ii) bis(hexafluorophosphate) C30 H24 N6 Ru1 2+,2(F6 P1 1-) D.P.Rillema,D.S.Jones,H.A.Levy J.Chem.Soc.,Chem.Comm., , 849,1979 ---------+---------+---------+---------+---------+---------+---------+---------+ BPYRUF01 tris(2,2'-Bipyridyl)-ruthenium bis(hexafluorophosphate) at 105 deg.K C30 H24 N6 Ru1 2+,2(F6 P1 1-) M.Biner,H.-B.Burgi,A.Ludi,C.Rohr J.Am.Chem.Soc., 114, 5197,1992 ---------+---------+---------+---------+---------+---------+---------+---------+ BPYRUF10 tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate) C30 H24 N6 Ru1 2+,2(F6 P1 1-) D.P.Rillema,D.S.Jones,C.Woods,H.A.Levy Inorg.Chem., 31, 2935,1992 ---------+---------+---------+---------+---------+---------+---------+---------+ HEGMIP tris(2,2'-Bipyridyl)-ruthenium(ii) diperchlorate C30 H24 N6 Ru1 2+,2(Cl1 O4 1-) J.M.Harrowfield,A.N.Sobolev Aust.J.Chem., 47, 763,1994 ---------+---------+---------+---------+---------+---------+---------+---------+ HEGMIP01 tris(2,2'-Bipyridyl)-ruthenium diperchlorate racemic form. C30 H24 N6 Ru1 2+,2(Cl1 O4 1-) E.Krausz,H.Riesen,A.D.Rae Aust.J.Chem., 48, 929,1995 ---------+---------+---------+---------+---------+---------+---------+---------+ HIGZAY bis(tris(2,2'-Bipyridine)-ruthenium(ii)) hexacyano-cobalt(iii) chloride octahydr ate 2(C30 H24 N6 Ru1 2+),C6 Co1 N6 3-,Cl1 1-,8(H2 O1) H.Tamura,N.Ikeda,T.Iguro,T.Ohno,G.Matsubayashi Acta Cryst.,C (Cr.Str.Comm.), 52, 1394,1996 ---------+---------+---------+---------+---------+---------+---------+---------+ KUFDOE tris(2,2'-Bipyridyl)-ruthenium tris(hexafluorophosphate) at 105 deg.K C30 H24 N6 Ru1 3+,3(F6 P1 1-) M.Biner,H.-B.Burgi,A.Ludi,C.Rohr J.Am.Chem.Soc., 114, 5197,1992 ---------+---------+---------+---------+---------+---------+---------+---------+ YUMJOF tris(2,2'-Bipyridyl)-ruthenium diperchlorate monohydrate resolved form C30 H24 N6 Ru1 2+,2(Cl1 O4 1-),H2 O1 E.Krausz,H.Riesen,A.D.Rae Aust.J.Chem., 48, 929,1995 ---------+---------+---------+---------+---------+---------+---------+---------+ ZEZMAS tris(2,2'-Bipyridyl)-ruthenium (o-phenylenebis(oxamato-N,O))-copper(ii) nonahydr ate C30 H24 N6 Ru1 2+,C10 H4 Cu1 N2 O6 2-,9(H2 O1) S.S.Turner,C.Michaut,O.Kahn,L.Ouahab,A.Lecas,E.Amouyal New J.Chem.(Nouv.J.Chim.), 19, 773,1995 --------------167E2781446B-- From momot@iris5.chem.Arizona.EDU Mon Mar 24 16:31:32 1997 Received: from Arizona.EDU for momot@iris5.chem.Arizona.EDU by www.ccl.net (8.8.3/950822.1) id PAA24894; Mon, 24 Mar 1997 15:44:06 -0500 (EST) Received: from iris5.chem.Arizona.EDU by Arizona.EDU (PMDF V5.0-5 #2381) id <01IGVSGX5WA894G5HS@Arizona.EDU> for CHEMISTRY@www.ccl.net; Mon, 24 Mar 1997 13:44:06 -0700 (MST) Received: by iris5.chem.Arizona.EDU (920330.SGI/911001.SGI) for @maggie.telcom.Arizona.EDU:CHEMISTRY@www.ccl.net id AA25132; Mon, 24 Mar 1997 13:48:21 -0700 Date: Mon, 24 Mar 1997 13:48:20 +42000 From: Konstantin Momot Subject: ROHF orbital energies in G94: summary To: Computational Chemistry List Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT Dear List members, several days ago, I asked a question about the meaning of energy eigenvalues in ROHF. Drs. P.Th. van Duijen and J.C. Stephens replied, my thanks to both of them. Briefly, the problem was that ROHF eigenvalues didn't have anything to do with IPs even for hydrogen atom. The problem is a fundamental one, rather than G94-specific. It also does not have anything to do with the half-electron method. The problem exists for "doubly-occupied" as well as "singly-occupied" orbitals of the ROHF solution. Strictly speaking, neither type can be treated by Koopmans theorem, although "the energies of the closed shell orbitals" are numerically close to the corresponding ionization potentials. The following two papers provide a good discussion of the problem's origins: 1. C.C.J.Roothaan. Rev. Mod. Phys. 32 (1960) p.179. 2. Dodds & McWeeny. Chem. Phys. Lett. 13 (1972) p.9. -- Konstantin Momot momot@iris5.chem.arizona.edu |"The best lack all conviction http://aruba.ccit.arizona.edu/ | and the worst are filled ~momot/research.html | with a passionate intensity" - Yates