Why does nwchem give different results from Molpro does?
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Forum Vet
10:37:27 AM PDT - Wed, Jul 30th 2014
basis set
Zongtang
Could you please report the basis set you are using? The following is not very useful.
Mn library aug-cc-pVDZ-PP #omitted here, for calculation, i put correct basis sets with ecp