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