Why does nwchem give different results from Molpro does?


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Finally we found out the issue.

For our CCSD(T) calculations with ECP basis sets for metal with NWChem, the default "Freeze atomic" didn't give right number of core orbitals. This would cause the huge difference of ccsd(t) number.

Also a couple of linear dependencies were removed due to the default threshold making the different HF value. I tried tight threshold and fixed that problem.

Thanks for all your guys' responses.