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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
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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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