Subject: CCL:Charges and ONIOM in g03

From: "Crous Werner <wcrous !=! sun.ac.za>" <wcrous !=! sun.ac.za>
Date: Tue, 24 May 2005 18:32:26 +0200

Dear CCLers

I am new to ONIOM. I just have one question. Is it possible to use QM
charges from the high system in the calculation of the real system in
g03? I know one can use embedded charges, but that is the other way
around. If I specify ONIOM(......)=MK does this mean that the QM charges
are used for the MM layer's calculation? I will appreciate any help.
Thank you.

Werner Crous

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Werner Crous

MSc. student

Department of Chemistry and Polymer Science

University of Stellenbosch

Tel. +27  218083779

Cell. +27 824093822

Email:wcrous !=! sun.ac.za

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