NWChem vs Gaussian energies

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Forum Vet

3:57:22 PM PST - Tue, Nov 20th 2012
Clef, I am not commenting on definitions that don't see to work ... The DFT equivalent of RI-MP2 requires the definition of a second basis set, i.e. charge density fitting basis set More details at http://nwchemgit.github.io/index.php/Release61:Density_Functional_Theory_for_Molecules#Speci...