Subject: Re: CCL:G:G: ONIOM using ECP

From: Stefan Dapprich <[email-masked]>
Date: Tue, 09 Mar 1999 10:36:59 +0100

Sergio Emanuel Galembeck wrote:

>     I am  trying to run a metal complex
> job using ONIOM. In the higher layer
> I am using LSDA/LANL2DZ and in
> the lower HF/3-21G. The job bumps
> in the beginning and  presents the
> following: [...]

Since the low level calculation comprises the entire molecule, you might use:
ONIOM(LSDA/LANL2DZ:HF/LANL2MB)
or something similar. Alternatively, you could employ a nonstandard route:
ONIOM(LSDA/gen:HF/gen) pseudo=read
Then, of course, you need to specify basis sets and pseudopotentials explicitly.

Hope this helps.
Stefan

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Dr. Stefan Dapprich
Institut fuer Physikalische Chemie
Universitaet Karlsruhe
D-76128 Karlsruhe
Phone ++49-721-608-7229
Fax   ++49-721-608-4856
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