Subject: periodic-semiempirical

From: David Gallagher <[email-masked]>
Date: Thu, 10 Feb 2000 07:12:14 -0800

Hi Daniel,

MOPAC 2000 is a supported commercial semiempirical code that includes 1D,
2D and 3D periodic boundary conditions. It also includes an additional
utility, MAKPOL, to assist in building crystal structures for input into
MOPAC. To cope with large systems, MOPAC's linear scaling algorithm,
MOZYME, enables calculations on up to tens of thousand of atoms in just
hours on a laptop PC.

There is a searchable MOPAC 2000 user-manual on-line at
http://www.schrodinger.com/mopac2.html if you need more detailed information.

Regards,

David Gallagher, Fujitsu

At 08:36 PM 2/8/00 +0000, [email-masked] wrote:
>
>
> Dear CCL users,
>
> I would like to summarize semiempirical codes (free, commercial, etc.) 
> proposed for periodic 2D/3D systems. 
>
> Thanks for each response.
>-- 
> Daniel Tunega
> Institute for Theoretical Chemistry
> University of Vienna
> Waehringerstrasse 17
> A-1090 Vienna, Austria
> Phone: +43-1-4277-52754
>
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