[molpro-user] polari and quadrupole-quadrupole polarizabilities
grj3 at pitt.edu
Fri May 28 16:30:34 BST 2010
There's a factor of 1/3 when converting from spherical to cartesian.
> 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
>> 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
>> It's clear that the MOLPRO values are off by about a factor of 3.
>> Glen Jenness
>> Molpro-user mailing list
>> Molpro-user at molpro.net
> 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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