Re: CCL:M:sparkles atoms in Mopac

From: "S.P.Ananthavel" <ananth %-% at %-% sscu.ncst.ernet.in>
Subject: Re: CCL:M:sparkles atoms in Mopac
Date: Wed, 15 Nov 1995 11:08:10 +0000
 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
 >
 ================================================================================
 >
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