[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

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