Fumihito Mohri
qzg00677@nifty.com
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