Choice of reference determinant

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8 months 3 weeks ago - 8 months 3 weeks ago #645 by negoty
Dear users and developers,

As pointed out in my last thread I just started using this software so I'll probably be asking a few more questions about it in the immediate future. Please forgive me, if they are not all sensible ones ;-)
Now: MRCC offers me CC-type calculations on RHF, UHF and ROHF (in two flavours) reference determinants as I understand it. When it comes to the systems I'm working with (mostly iron(II) complexes) people usually use MOLPRO with ROHF determinants for this. Also MOLPRO makes a difference between RCCSD and UCCSD, as far as I know.
My question is therefor: Is there a similar situation in MRCC? Are there noticable differences in terms of timing or efficiency between a UHF or ROHF reference? Does MRCC treat them on a different or equal footing, so to speak?

Best, Benedikt
Last edit: 8 months 3 weeks ago by negoty.

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8 months 3 weeks ago #646 by kallay
Dear Benedikt,
There is no noticeable difference between the efficiency of UHF- and ROHF-based CC calculations.

Best regards,
Mihaly Kallay

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