From owner-chemistry@ccl.net Sat Nov 18 00:05:19 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id AAA07796; Sat, 18 Nov 1995 00:03:02 -0500 Received: from emerald.tufts.edu for dlewis2@emerald.tufts.edu by bedrock.ccl.net (8.7.1/950822.1) id AAA12874; Sat, 18 Nov 1995 00:03:01 -0500 (EST) Received: (from dlewis2@localhost) by emerald.tufts.edu (8.7.1/8.7.1) id AAA32326; Sat, 18 Nov 1995 00:01:45 -0500 (EST) Date: Sat, 18 Nov 1995 00:01:44 -0500 (EST) From: Dan Lewis To: "S.P.Ananthavel" cc: Fransisco Carlos Lavarda , chemistry@ccl.net, lavarda@ccl.net Subject: Re: CCL:M:sparkles atoms in Mopac In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII This ended up in my mailbox. Why? A very confused Dan Lewis On Wed, 15 Nov 1995, S.P.Ananthavel wrote: > > > On Wed, 15 Nov 1995, Fransisco Carlos Lavarda wrote: > > > > > Dear CCL'ers: > > > > I'm studying some charge transfer complexes using Mopac. > > As a first step, I'm tryng to simulate a complete charge transfer between > > the main molecule and the counterion, using a sparkles atom provided in Mopac > > package. > > The question is that I was unable to get a minimum energy geometry IF the > > sparkles coordinates are set to be free. > > I looked for some information in Mopac Manual, but I couldn't find anything > > related to this topic. > > > > If somebody has a hint on this question, I would appreciate very much to know > > about. I'll summarize all the answers. So, if there are people interested in the > > responses, please send me an e-mail. > > > > Thanks to everybody. > > > > Francisco Lavardaa > > Dear Francisco, > > i have done extensive calculation on charge transfer complexes > of halogens and interhalogens but we have used ab-intio > > methods. so if you want any suceesion on that i can help you. mopac i > have not tried. one more thing what kind of complexes you are studying . > > > ananth > > =============================================================================== > > Francisco Carlos Lavarda > > Quantum Theory Project - University of Florida > > 375 Williamson Hall > > PO Box 118435 > > Gainesville FL 32611-8435 USA > > tel.: (904)392-6973 > > PERMANENT ADDRESS: > > Departamento de Fisica - UNESP/Bauru > > C.P. 473 > > Bauru SP 17000 BRASIL > > tel.:(142)302111 136 > > ================================================================================ > > > > > > -------This is added Automatically by the Software-------- > > -- Original Sender Envelope Address: owner-chemistry@ccl.net > > -- Original Sender From: Address: lavarda@qtp.ufl.edu > > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > > Web: http://www.ccl.net/chemistry.html > > > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: owner-chemistry@ccl.net > -- Original Sender From: Address: ananth@sscu.ncst.ernet.in > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From owner-chemistry@ccl.net Sat Nov 18 09:05:27 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id JAA13649; Sat, 18 Nov 1995 09:00:47 -0500 Received: from euch4e.chem.emory.edu for morokuma@euch4e.chem.emory.edu by bedrock.ccl.net (8.7.1/950822.1) id JAA14395; Sat, 18 Nov 1995 09:00:44 -0500 (EST) From: Received: by euch4e.chem.emory.edu (AIX 3.2/UCB 5.64/4.03) id AA10815; Sat, 18 Nov 1995 09:00:41 -0500 Message-Id: <9511181400.AA10815@euch4e.chem.emory.edu> Subject: postdoc opening To: chemistry@ccl.net Date: Sat, 18 Nov 1995 09:00:41 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit POSTDOCTORAL OPENING IN THEORETICAL CHEMISTRY, EMORY UNIVERSITY A postdoctoral position is available in the area of electronic and potential energy calculations for small gas phase ion-molecule and neutral elementary reactions, mainly involving electronic excited states. Position is available immediately. Person interested in this opening should send CV and publication list and arrange to have two letters of recommendation sent directly to: Keiji Morokuma morokuma@emory.edu Phone (404) 727-2180; Fax (404) 727-6586 Emerson Center for Scientific Computation and Department of Chemistry Atwood Hall, 1515 Pierce Dr., Atlanta, GA 30322, USA From owner-chemistry@ccl.net Sat Nov 18 11:05:29 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA15015; Sat, 18 Nov 1995 11:00:11 -0500 Received: from msuvx1.memphis.edu for cundarit@cc.memphis.edu by bedrock.ccl.net (8.7.1/950822.1) id LAA14796; Sat, 18 Nov 1995 11:00:09 -0500 (EST) Received: from [141.225.145.9] (141.225.145.9) by MSUVX1.MEMPHIS.EDU (PMDF V5.0-3 #7188) id <01HXS9962QIOQPFOYA@MSUVX1.MEMPHIS.EDU>; Sat, 18 Nov 1995 10:00:02 -0600 (CST) Date: Sat, 18 Nov 1995 09:56:54 -0600 From: cundarit@cc.memphis.edu (Thomas R. Cundari) Subject: Re: CCL:Effective core potential for Gd To: Osawa Shuichi Cc: in@"chemistry@ccl.net" Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT There seem to have been a few questions about ECPs for the lanthanides on the CCL over the past short while. To my knowledge, which is by no means complete, these are the following lanthanide ECP schemes. 1) R. B. Ross, S. Gayen, and W. C. Ermler, J. Chem. Phys., 100, 8145 (1994). 2) T. R. Cundari, and W. J. Stevens, J. Chem. Phys., 98, 5555 (1993), with a recent application to lanthanide trihalides in T. R. Cundari, S. O. Sommerer, L. A. Strohecker, L. Tippett J. Chem. Phys. 1995, 103, 7058. 3) Probably the most extensive ECP work in the lanthanides is that of the Stuttgart group, using ECPs with and without the 4f electrons replaced by the potential. These are just a few papers, others can be found in the refs. M. Dolg, and H. Stoll, Theor. Chim. Acta, 75, 369 (1989). M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys., 90, 1730 (1989). M. Dolg, H. Stoll and H. Preuss J. Mol. Struct. (THEOCHEM) 235, 67 (1991). M. Dolg, H. Stoll, A. Savin and H. Preuss in "Quantum Chemistry - Basic Aspects, Actual Trends;" R. Carbo (ed.), Elsevier, Amsterdam, 265 (1989). Hope this is of some use for those interested in studying the lantnanides using ECPs. Tom Cundari Associate Professor Tom Cundari Associate Professor Department of Chemistry University of Memphis (under T in the ACS Grad Directory!) Memphis, TN 38152 phone: 901-678-2629 FAX: 901-678-3447 e-mail:cundarit@cc.memphis.edu http://www.chem.memphis.edu/umchem.html See (WWW page: http://www.tc.cornell.edu:80/er94/ff04fall/ff04chem.html) for more info about research in the Cundari group From rvgloss@criba.edu.ar Sat Nov 18 12:20:30 1995 Received: from criba.edu.ar for rvgloss@criba.edu.ar by www.ccl.net (8.6.10/950822.1) id MAA15840; Sat, 18 Nov 1995 12:13:40 -0500 Received: by criba.edu.ar (4.1/SMI-4.1) id AA27369; Sat, 18 Nov 95 14:14:04 WDT Date: Sat, 18 Nov 95 14:14:04 WDT From: rvgloss@criba.edu.ar (Daniel Glossman) Message-Id: <9511181714.AA27369@criba.edu.ar> To: chemistry@www.ccl.net Subject: limonoids Dear CCLers, I would appreciate to get some references on limonoids (meliacins), experimental and computational chemistry results. Thanks in advance Daniel Glossman ------------------------------------------------------------------------ Dr. M. Daniel Glossman Universidad Nacional de Lujan Phone: (54 323) 23171 Departamento de Ciencias Basicas FAX: (54 323) 25795 Cruce rutas 5 y 7 e-mail: rvgloss@criba.edu.ar Casilla de Correo 221 (6700) Lujan Republica Argentina -------------------------------------------------------------------------