MP2 on ROHF

Just Got Here

2:36:18 AM PST - Fri, Feb 25th 2011
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

12:04:08 PM PST - Wed, Mar 2nd 2011
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!