[molpro-user] Polzarizability components Using Finite Field Method ...

[Tatiana Korona]

Dear Sachin,

Look in examples/h2o_field.com
how the static polarizability is calculated by numerical differences.

Of course, if you change there

dip,,,field(i)

to e.g.

dip,,field(i)

you will get the YY component instead of the ZZ one etc.

Best wishes,

TAtiana


On Fri, 20 Mar 2015, Sachin D Yeole wrote:

> Dear MOLPRO Team:
> I am trying to calculate the polarizability components
> of a molecule at CCSD(T). The finite field method gives
> value of DPOLZ (field applied along z axis), Can I call it as the polarizability
> component along z axis ?
> and when the field applied to other axes will I get other two components?
>
>
> 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