[molpro-user] Dipole Polarizabilities

[Samir Tohme]

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
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