From: |
"Fransisco Carlos Lavarda" <lavarda <-at-> qtp.ufl.edu& |
Date: |
Wed, 15 Nov 1995 10:50:29 -0500 |
Subject: |
sparkles atoms in Mopac |
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 Lavarda.
===============================================================================
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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