[molpro-user] polari and quadrupole-quadrupole polarizabilities

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Fri May 28 16:20:00 BST 2010

I don't see the discrepancy at all. In table 4 of Dehez et al you will find 23.602 for (an approximation to) the MP2 zz,zz polarizability, which is close to the 23.692 that you get from


Smaller basis sets can, of course, give smaller polarizabilities.

What am I missing?

On 28 May 2010, at 14:37, Glen Jenness wrote:

> 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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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
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