4c-MCSCF for C1 symmetry

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Jul 20, 2021, 2:58:11 PMJul 20
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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,

Trond SAUE

Jul 20, 2021, 5:01:39 PMJul 20
to dirac...@googlegroups.com

Dear Jakub,

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

All the best,


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


Aug 3, 2021, 7:35:37 PMAug 3
to dirac-users
Dear Trond,

That is great news, thank you very much. 
Looking forward to the implementation, please keep me updated.

Best regards,

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