Odd correlation energies for RI-MP2 calculations


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Forum Vet
Quote: Nov 24th 4:53 pm
I am running single point RI-MP2/aug-cc-pvdz calculations on a variety of dinucleotides. I've noticed that the correlation energy is vastly different when the calculation must do 2 integral passes rather than 1. Is this a bug? Any ideas? Thanks --Niel


Could you post the input deck and the pieces of output so we can investigate this?

Bert