Choice of reference determinant
- negoty
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6 years 1 month ago - 6 years 1 month ago #645
by negoty
Choice of reference determinant was created 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
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: 6 years 1 month ago by negoty.
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