[molpro-user] polari and quadrupole-quadrupole polarizabilities

Glen Jenness grj3 at pitt.edu
Fri May 28 14:37:28 BST 2010

Dear Molpro users,
I recently used the polari keyword for both HF and MP2 to calculate
quadrupole-quadrupole polarizabilities.  I opted to use water as a simple
system with aug-cc-pVDZ basis set.

However, I noticed some inconsistencies with the values from MOLPRO2009
and other methods/literature values.  If we consider the Czz,zz term we
get (in a.u.):

MOLPRO:  24.13
Bishop Method:  7.79
Dehez et al.:  7.87

For some references:
Bishop method is outlined in Theor Chim Acta, 71, 247-253 (1987)
Dehez et al. is literature value from J. Phys. Chem. A, 104, 1293-1303 (2000)

It's clear that the MOLPRO values are off by about a factor of 3.

Glen Jenness

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