overlap and electrostatic energies
Garold Murdachaew
garold at physics.udel.edu
Tue Apr 3 16:16:20 BST 2001
Hi,
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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