MP2 on ROHF


Just Got Here
I am trying to obtain the MP2 energy based on a ROHF wave function and it is not possible. Is that not solved yet (I know in NWChem 5.0 is not)? Thanks a lot in advance!

Forum Vet
Our current MP2 implementation only supports RHF and UHF wave functions. ROHF is on our todo list, but with limited resources and higher priorities this is not high on the list right now.

Thanks,

Bert


Quote:GarciaFHI Feb 25th 9:36 am
I am trying to obtain the MP2 energy based on a ROHF wave function and it is not possible. Is that not solved yet (I know in NWChem 5.0 is not)? Thanks a lot in advance!


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