overlap and electrostatic energies

Garold Murdachaew garold at physics.udel.edu
Tue Apr 3 16:16:20 BST 2001


I am wondering if molpro (or gaussian, etc.) can calculate the overlap and
electrostatic energy between charge densities of two different molecules A
and B, where the overlap S and the electrostatic energy E are defined as

        S = int dr rho_A(r) rho_B(r) 

	E = int dr_1 int dr_2 rho_A(r_1) 1/abs(r_1 - r_2) rho_B(r_2)

The charge densities may be SCF, MP2, etc. densities obtained from
previous calculations on isolated monomers A, B.

Thanks for your help!

--Garold Murdachaew

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