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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 10:18:06 AM PST - Wed, Nov 21st 2012 |
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The input is correct.
To the question if the basis sets and ECPs are the same between the codes, I do not know for sure. All I can recommend is you check the output of both codes and compare the basis sets and ECPs.
But, before you do that I would carefully check for both codes if they are both using cartesian or spherical basis sets. Comparing results from codes where one is running with a cartesian basis set and the other with a spherical basis set could lead to these differences. Also, are you using the exact same geometries when comparing, and also are the DFT grids and DFT functionals the same.
Bert
Quote:Andrew.yeung Nov 21st 5:11 pmHi 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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