[molpro-user] Dipole Polarizabilities

[Samir Tohme]

Dear Professor Dr. T. Korona,

I have lowered the symmetries in the input program and the results obtained
now are very good for the components of the dipole polarizabilities.

Thank you very much for your help and for your kind support.

Best wishes,
Samir

On Mon, Jun 15, 2015 at 5:30 PM, Tatiana Korona <tania at tiger.chem.uw.edu.pl>
wrote:

> 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
>
>
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