4c-MCSCF for C1 symmetry

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Jul 20, 2021, 2:58:11 PM7/20/21

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Dear Dirac Experts and Developers,

I would like to ask about the implementation of 4c-MCSCF for C1 symmetry.

I think it is not possible to run 4c-MCSCF for C1 symmetry in Dirac19.

Is it possible in D21?

If not, do you plan to implement it into D22?

Also, the transformation AO-->MO for hamiltonians with Gaunt term would be great.

I know that one can get both above mentioned by X2C hamiltonian, but 4C is 4C...

Best regards,

Jakub

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Jul 20, 2021, 5:01:39 PM7/20/21

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Dear Jakub,

C1 symmetry is still not activated, but we have specific plan on that now.

All the best,

Trond

--

Trond Saue
Laboratoire de Chimie et Physique Quantiques
UMR 5626 CNRS --- Université Toulouse III-Paul Sabatier
118 route de Narbonne, F-31062 Toulouse, France

Phone : +33/561556361 Fax: +33/561556065
Mail : trond...@irsamc.ups-tlse.fr
Web : https://dirac.ups-tlse.fr/saue
DIRAC : http://www.diracprogram.org/
ESQC : http://www.esqc.org/

Book: Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

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Aug 3, 2021, 7:35:37 PM8/3/21

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Dear Trond,

That is great news, thank you very much.

Looking forward to the implementation, please keep me updated.

Best regards,

Jakub

Dne úterý 20. července 2021 v 23:01:39 UTC+2 uživatel Trond Saue napsal:

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