From:	Dan Lewis <dlewis2 (- at -) emerald.tufts.edu>
Date:	Sat, 18 Nov 1995 00:01:44 -0500 (EST)
Subject:	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
> >
================================================================================
> >
> >
> > -------This is added Automatically by the Software--------
> > -- Original Sender Envelope Address: owner-chemistry # - at - # ccl.net
> > -- Original Sender From: Address: lavarda()at()qtp.ufl.edu
> > CHEMISTRY <-at-> www.ccl.net: Everybody | CHEMISTRY-REQUEST <-at->
www.ccl.net: Coordinator
> > MAILSERV \\at// www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher:
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> > Anon. ftp: www.ccl.net   | CHEMISTRY-SEARCH (- at -) 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()at()ccl.net
> -- Original Sender From: Address: ananth;at;sscu.ncst.ernet.in
> CHEMISTRY-0at0-www.ccl.net: Everybody | CHEMISTRY-REQUEST-0at0-www.ccl.net:
Coordinator
> MAILSERV' at \`www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net
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search
>              Web: http://www.ccl.net/chemistry.html
>
>


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