Subject: MC/sim-ann & Gamess

From: Patrik Johansson <[email-masked]>
Date: Thu, 24 Oct 2002 11:25:44 +0200

Dear CClers

Has anyone tried to perform a MC/sim-ann calc within gamess using the
globop routine _and_ using two different ab initio parts (i.e. not using
efrag)?

An example: to render starting positions for a Na+ ion around a large
anionic molecule which itself is allowed to relax and the Na-anion
interaction treated ab initio.

Hints/examples anyone?

I'll summarize the answers (if any) of course.

best regards
/Patrik
-- 

Patrik Johansson ([email-masked])
Scientist @ Materials Physics Group
Chalmers University of Technology
412 96 Goteborg SWEDEN                  NEW!!!
http://fy.chalmers.se/mf/Computer.html
http://fy.chalmers.se/~jpatrik/