Open shell singlet

  • adamhorvath
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1 week 4 days ago #1528 by adamhorvath
Open shell singlet was created by adamhorvath
Dear Developers,

I have just seen that the updated LNO-CCSD(T) code now supports ROHF reference! I am curious, is it possible to perform calculations on open shell singlet states or not? I found no implication on this matter in the manual.

Thanks in advance!

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  • kallay
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1 week 4 days ago #1529 by kallay
Replied by kallay on topic Open shell singlet
Unfortunately, currently only high-spin states can be treated.
Best regards,
Mihaly Kallay

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