Apparent bug in MP3 portion of MP4 calculation

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Forum Vet	8:26:16 PM PST - Mon, Nov 30th 2015 I have an molecule containing several atoms, using GAMESS geometry, RHF and 6-31+G**, and treated by both softwares, where GAMESS uses its default convergence limit, etc., and find the differences of both ccsd and ccsd(t) energies are around 0.018 hartrees.

Forum Vet	11:05:40 PM PST - Tue, Dec 1st 2015 Dear Jhammond Sorry, I did not notice you used bohr as the unit, now the results from GAMESS agree well with those from NWCHEM6.6. But my molecule still has a bit large discrepancy, i.e., 0.018 hartrees. Any suggestions?

Forum Vet	8:28:46 PM PST - Sat, Dec 5th 2015 Now I know the difference might be caused by the NWCHEM input is not in the desired situation.

Forum >> NWChem's corner >> Running NWChem

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