[molpro-user] dipole-hexadecapole polarizability

Tatiana Korona tania at tiger.chem.uw.edu.pl
Thu Feb 25 03:59:14 GMT 2010


There is no CCSD(T) 2nd order properties, as Gerald already wrote, and you need 
to use finite-field approach to obtain static CCSD(T) polarizabilities, but you 
can calculate coupled-cluster singles and doubles frequency-dependent 2nd order 
properties within a so-called CCSD(3) model, as described in the manual 
http://www.molpro.net/info/current/doc/manual/node346.html. Static 2nd order 
properties can be also obtained analytically on the MP2 level, see 

Best wishes,


On Wed, 24 Feb 2010, Yulia Kalugina wrote:

> Hello,
> Do anyone know how to calculate the dipole-hexadecapole polarizability at CCSD(t) level? what keywords should be used?
> Best regards, Yulia
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)

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