Electric dipole moment with RELCCSD

[Giorgio Visentin]

Dear sirs,

I should compute the electric dipole moment of  diatomics by means of the Fock-Space CCSD method. Is it possible to compute it at this level of theory on Dirac?

I thank you for your time.

Yours faithfully,

Giorgio Visentin

[Ayaki Sunaga]

Dear Giorgio Visentin,

Analytical first-order properties (such as the electric dipole moment ) are not implemented at the Fock-Space CCSD level.
However, it can be calculated with the finite-field perturbation theory.
https://www.diracprogram.org/doc/master/tutorials/properties/dipmom-polariz.html

Best regards,
Ayaki

2023年5月2日(火) 2:58 Giorgio Visentin <grgvi...@gmail.com>:

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[Giorgio Visentin]

Dear Prof. Sunaga,

thanks a lot for your advice!

Best,

Giorgio

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