Subject: Re: CCL:G:ONIOM

From: Stefan Dapprich <[email-masked]>
Date: Wed, 24 Feb 1999 18:49:57 +0100

Jolanta Grembecka wrote:

> Dear CCLers,
> I would like to use ONIOM option in G98 for a system which is neutral,
> however high layer is negatively charged (-1) while low layer is
> positively charged (+1) because each of them include different
> molecules. Is it possible to put these information about charges of each
> layer in input file?

Indeed it is. Just add the charge-multiplicity "couples" to the respective input
card in the order high-[medium]-low.
In your case:

     # oniom(...

     title

     -1 1 0 1
     mol. spec. ...

Hope this helps.
Stefan

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Dr. Stefan Dapprich
Institut fuer Physikalische Chemie
Universitaet Karlsruhe
D-76128 Karlsruhe
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Fax   ++49-721-608-4856
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