ROMP2 calculation

8:34:55 AM PDT - Thu, Jun 16th 2011
Hello all, Is it possible to calculate ROMP2 (ROHF wave-function as reference + ROMP2) in NWChem? thank you

Forum Vet

3:10:51 PM PDT - Wed, Jul 6th 2011
You should be able to do this within the Tensor Contraction Engine module, using MP2. This is not an optimized MP2 module, but rather uses the coupled cluster equations where terms are excluded such that you have the MP2 equations. Bert Quote: Jun 16th 3:34 pm Hello all, Is it possible to calculate ROMP2 (ROHF wave-function as reference + ROMP2) in NWChem? thank you