A question about MP2 energy gradient


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Gets Around
Has this been verified to be consistent with DHDF gradient implementations in other codes? I was very careful when I implemented DHDF to verify against numbers that Grimme gave me from Turbomole but only for ground-state energies.

It would be good if someone could compare semidirect analytic gradients in NWChem for DHDF with the finite-difference gradient to be sure that they are identical.