From NWChem
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| 11:17:22 AM PST - Wed, Nov 21st 2012 |
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Thanks for your comments.
I think the problem is how the SDD basis set is defined in Gaussian vs. the Basis Set Library. Using "Stuttgart RSC 1997 ECP" in Gaussian and NWChem, I did a single point energy calculation of a given geometry. These are the results:
NWChem: Total DFT energy = -661.868398129143
Gaussian: SCF Done: E(RB3LYP) = -661.868399501 A.U. after 13 cycles
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