[molpro-user] dipole-hexadecapole polarizability

[Yulia Kalugina]

I've tried to compute second-order polarizabilities of CH4.
What I should put as keyword and where (in file ch4_moments) in order to compute the dipole-hexadecapole polarizability?

Thank you in advance,
Best regards, Yulia KALUGINA

-----Original Message-----
From: Tatiana Korona <tania at tiger.chem.uw.edu.pl>
To: Yulia Kalugina <amora at list.ru>
Date: Thu, 25 Feb 2010 04:59:14 +0100 (CET)
Subject: Re: [molpro-user] dipole-hexadecapole polarizability

> Yulia,
> 
> 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 
> http://www.molpro.net/info/current/doc/manual/node320.html.
> 
> Best wishes,
> 
> Tatiana
> 
> 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
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
> >
> 
> 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)
> 

ICQ Number:  429-874-882 

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