Apparent bug in MP3 portion of MP4 calculation


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Forum Vet
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
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
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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