Nwchem is different from molpro in HF calculation about small atoms
Just Got Here
3:25:29 AM PDT - Sat, Nov 2nd 2013
hi,
I am doubted. nwchem can give the same results as molpro and GAMESS in H2 and Li2 in HF calculation, but difference?~1Ha? occurs after B2. Calculation was token based on the same basis set?why does so big difference occured? what is interesting?single B atom calculation is coincident?Is there any different technique in orbital integration of Nwchem comparing with molpro??


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