Quoting Fenghui Fan <fenghui_fan.yahoo.com>:
> For gaussian, which base set has Zn? I know there are
> several base sets, but one source says the 6-31G* can
> recognize Zn.
R.E.D. automatically interface Gaussian with the HF/6-31G* basis set
(no effective core potential) for Sc-Zn metals. Now you can easily
change this in the code and add for instance DFT keywords.
regards, Francois
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Received on Sun Dec 03 2006 - 06:07:05 PST
