Re: CCL:M:sparkles atoms in Mopac



 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
 > >
 ================================================================================
 > >
 > >
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 > > -- Original Sender From: Address: lavarda[ AT ]qtp.ufl.edu
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 Coordinator
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 >