Analytic polarizability and dipole moments

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4 months 4 days ago #1097 by cnaim94
Dear MRCC support,


I will need to do some calculations using analytic polarizability with LNO methods (MP2, CCSD and CCSD(T)). Is this feature already available for some of these methods? And what about analytic dipole moments?


Best Regards,
Carmelo Naim

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4 months 4 days ago #1098 by nagypeter
Dear Carmelo,

thanks for the interest. Unfortunately, to my knowledge, analytical polarizabilities are not
available in any local coupled-cluster codes (neither in MRCC nor in other packages). So we do not yet have analytic polarizabilities or dipoles either for LNO CC methods.

Since the number of dipole or polarizability components are not that high, you could attempt numerical derivatives (see the epert keyword to turn on external electric field).
For that be very careful, small field strengthes and well converged LNO thresholds (lcorthr=tight, vtight...) will probably be needed for robust numerical derivatives.

Please, let us know how it goes, as there is very limited related experience available.
Best wishes,
Peter
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4 months 4 days ago #1099 by cnaim94
Dear Peter,

thanks for your fast answer, I will let you know about my investigations.

Best,
Carmelo

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