[molpro-user] Dipole Polarizabilities

[Tatiana Korona]

Dear Samir,

You should lower the symmetry. Adding a field along the X-direction destroys the 
equivalence of X and Y.

I believe it has been already discussed on the Molpro user list.

Best wishes,

Tatiana

On Tue, 9 Jun 2015, Samir Tohme wrote:

> Dear Professors, MOLPRO Developers, and Users,
>
> I am calculating the components (perpendicular & parallel) of the dipole
> polarizability of a diatomic molecule using the finite field method. The
> diatomic molecule is set along the z-axis. While I am doing the
> calculations on the x-axis and y-axis, I am encountering the following
> error:
>
> Reading unperturbed one-electron Hamiltonian
>
> ?ERROR: FINITE FIELD PERTURBATION OPERATOR DMX NOT TOTALLY SYMMETRIC
>
> GLOBAL ERROR fehler on processor 0
>
> The program calculates the first field but gives an error in the
> calculation of the second. This is the same case for y-axis. Kindly, may
> anyone advise me please how can I solve this problem in order to calculate
> the components of the electric dipole polarizabilities? Any help is deeply
> appreciated.
>
> Thank you very much for your time and consideration.
>
> Best regards,
> Samir
>

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