[molpro-user] Polarizability computation for open-shell molecule

Tatiana Korona tania at tiger.chem.uw.edu.pl
Fri Sep 5 09:02:45 BST 2014


It is because second-order properties are not implemented for open-shell 
molecules. If you just need static polarizability, you can use finite-field (see 
the nanual how to do this).

Best wishes,


  On Fri, 5 Sep 2014, Bhargava Anusuri wrote:

> Dear Molpro users,
> Can someone tell me how to compute dipole polarizability components, α0
> and α2 for NO molecule. For open shell molecule 'polarizability'(section
> 16.8) command is not working.
> Thanks in advance.
> Bhargava.

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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