[molpro-user] "old" interaction energy contribution analysis <-> sapt
Berger Raphael
berger at chem.helsinki.fi
Wed Oct 20 04:07:17 BST 2010
Dear Molpro-Users,
I want to calculate interaction energy contributions of interacting
closed shell monomers. I remember vaguely, that there was once a way to
get the electrostatics and the dispersion parts sorted out like:
dipole-dipole, dipole-induced dipole, quadropule-quadrupole,
quadrupole-induced quadrupol (and so on), pauli-repulsion and attractive
dispersion. It was based on the local correlation methods but different
from what ENERPART gives. The energy partitioning was similar to that in
SAPT, but it must have been more efficient and did not neccessary involve
DFT for correlated monomer properties as only possibility (if i
understand correctly).
Has anyone some idea what it is??
Thank you for reading
Raphael
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