Non-relativistic calculation with DIRAC interface

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2 years 6 months ago #351 by pjerabek
Dear MRCC users/developers,

I managed to use MRCC together with the DIRAC-15 interface to calculate single-reference CCSD(T) energies for the DC and the X2Cmmf Hamiltonians. The energies computed by both programs agree perfectly.

However, I couldn't details on how to do non-relativistic calculations with DIRAC-15/MRCC. In the MRCC manual only the "hamilton=DC" and "hamilton=X2Cmmf" possibilities are mentioned. I'm sure, there is a simple solution which I'm just unable to find.

Thank you very much and best wishes,

Paul

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2 years 6 months ago #354 by kallay
Dear Paul,
As far as I remember the Dirac-15 interface does not work with the non-relativistic Hamiltonian, but you can do it with mrcc. If you need a completely uncontracted basis, you should use the uncontract keyword.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: pjerabek

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2 years 6 months ago #355 by pjerabek
Thank you Mihaly,

This sounds like the easiest option!

Best,

Paul

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