[molpro-user] How to calculate polarizability components for individual atoms in the molecule
Sachin D Yeole
syeole at purdue.edu
Tue Mar 24 00:06:17 GMT 2015
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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