Subject: Re: CCL:geometry with an applied electrical field?

From: Marcel Swart <[email-masked]>
Date: Thu, 6 Jul 2000 10:49:34 +0200

>Dear CCLers!
>
>Does anyone know what quantumchemical program is able to optimize a
>geometry with an applied electrical field? All programs that I have
>used until now allow only single point calculations with an E-field.
>
>Thanks in advance,

HONDO although not as fancy as the major programs, does the trick.

Since GAMESS and HONDO originally come from the same program,
I guess you could also try to use GAMESS, since this is maybe somewhat easier
to obtain.

-- 
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drs. Marcel Swart

Theoretical Chemistry (MSC)
Molecular Dynamics (GBB)

Rijksuniversiteit Groningen
Chemistry Department
Nijenborgh 4
9747 AG Groningen
The Netherlands

tel : +31 - (0)50 - 3634377
fax : +31 - (0)50 - 3634441

E-mail : [email-masked]
WWW: http://theochem.chem.rug.nl/~marcel/
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