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Date: Wed, 15 Nov 1995 11:08:10 +0000
From: "S.P.Ananthavel" <ananth : at : sscu.ncst.ernet.in>
Subject: Re: CCL:M:sparkles atoms in Mopac
To: Fransisco Carlos Lavarda <lavarda #*at*# qtp.ufl.edu>
Cc: chemistry $#at#$ ccl.net, lavarda $#at#$ ccl.net
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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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