PC GAMESS/Firefly-related discussion club

B3YLP5 Job with Dunning Basis Set

Thomas Patko
tpatko@gmail.com

I am trying to run some SPE jobs for my systems using the level theory provided by another paper as they had reasonable results.  I need the Dunning basis sets as I have iodide as one of my atoms and the typical 6-31G* basis set will no support this.

The popular three-parameter hybrid functional of Becke (B3LYP) [22] was employed in this study in combination with the DGauss double-zeta valence polarization (DGDZVP) basis- set [23,24].

This job in this paper was run on Gaussian 03.  I believe that the equivalent method in PCG would be B3YLP5.  I am unsure how to get the same double zeta dunning basis set with the same polarization?

Thanks,

Thomas

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