ECPs - Am I doing it right?

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10:11:13 AM PST - Wed, Nov 21st 2012
Hi All

I submitted a job (Ru(CO)5) with the B3LYP functional and the following basis & ECP sections:

basis
  • library 6-311++G** except Ru
Ru library "Stuttgart RSC 1997 ECP"
end

ecp
Ru library "Stuttgart RSC 1997 ECP"
end

Is "Stuttgart RSC 1997 ECP" equivalent to SDD (MWB28) that is the default for Ru in Gaussian?

I have a small discrepancy in the DFT energies.

NWChem: Total DFT energy = -661.868406099492
Gaussian: SCF Done: E(RB3LYP) = -661.860135118 A.U. after 1 cycles

Did I do it right?

Thanks in advance.


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