[molpro-user] How to calculate polarizability components for individual atoms in the molecule

Tatiana Korona tania at tiger.chem.uw.edu.pl
Tue Mar 24 11:58:11 GMT 2015

Dear Sachin,

I doubt it is a uniquely defined problem. You have to define where your atoms 
end in the molecule, to begin with. For this you can e.g. follow the QTAIM path, 
see e.g. http://aim.tkgristmill.com/faqs.html#polarizability

Best wishes,


  On Mon, 23 Mar 2015, Sachin D Yeole wrote:

> Dear MOLPRO Team :
> I have a molecule (open shell system) containing two atoms
> I want to calculate polarizability components for each
> individual atom  in the molecule.
> Is there any way it can be done at HF or MP2 or rCCSD(T)?
> Could you please guide me how to proceed in this regard?
> thanks
> Sachin...
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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

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