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

[Andreas Hesselmann]

Dear Sachin,

localised polarisabilities are tricky. First, what you would have
to do is to partition the molecular volume into domains (e.g. atomic
ones) and calculate for each domain pairs the distributed
polarisabilities. This is the easy part.

In the 2nd step you have to remove the charge-charge and charge-dipole
terms. There is an infinite number of possibilities for doing this.
Two examples are:

LeSuer,Stone; Mol. Phys. 2 (1994) 293
Lillestolen,Wheatley; J. Phys. Chem. A 111 (2007) 11141

These methods are not implemented in Molpro, however.

Best wishes,
Andreas





On Tue, 24 Mar 2015 12:58:11 +0100
Tatiana Korona <tania at tiger.chem.uw.edu.pl> wrote:

> 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,
> 
> Tatiana
> 
> 
>   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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> > 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
> 
> 
> _______________________________________________
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> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user



-- 
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Andreas Hesselmann
Lehrstuhl für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
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