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Solvation effect computation by EFP method

Fumihito Mohri
qzg00677@nifty.com


Dear  All
Now, I am interested in the application of EFP method to solvent effect computation,
since I think that solvent effect computation by EFP is more sophisticated than PCM.
So, I read the description of $EFRAG in INPUT.pdf, and then I found the following
explanation.
       POSITION=OPTIMIZE Allows full optimization within the
                          ab initio part, and optimization of
                          the rotational and translational
                          motions of each fragment. (default)

In EFP method, each "fragment molecule" is treated as multi-poles (a set of point
charges, one dipole or quadrupole etc). But, I consider with Earnshaw's theorem,
in order to obtain the optimization of the rotational and translational motions,
I should determine the form of exchange repulsions between fragment molecules and
between fragment molecules and ab-initio molecules. Then, I have a question: Should
I define the REPULSIVE POTENTIAL in $FRAGNAME and the inter-fragment repulsive potential in $FRGRPL?

Best regards,
Fumihito Mohri


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