Hello,
I went to the Basis Set Exchange portal (https://bse.pnl.gov/bse/portal) and the following "Popletype" basis sets are available:
321G
631G
631G*
631G* Polarization
631G**
631G** Polarization
Marcel Swart
s321G
s321G*
s631G
s631G
but if you go to the gaussian.com website, there is mention of (http://gaussian.com/basissets/) specifically mentioning:
6311G: Specifies the 6311G basis for firstrow atoms and the McLeanChandler (12s,9p) ? (621111,52111) basis sets for secondrow atoms [McLean80, Raghavachari80b] (note that the basis sets for P, S, and Cl are those called negative ion basis sets by McLean and Chandler; these were deemed to give better results for neutral molecules as well), the basis set of Blaudeau and coworkers for Ca and K [Blaudeau97],
xxx
the WachtersHay [Wachters70, Hay77] all electron basis set for the first transition row, using the scaling factors of Raghavachari and Trucks [Raghavachari89],
xxx
and the 6311G basis set of McGrath, Curtiss and coworkers for the other elements in the third row [Binning90, McGrath91, Curtiss95]. Note that Raghavachari and Trucks recommend both scaling and including diffuse functions when using the WachtersHay basis set for first transition row elements; the 6311+G form must be specified to include the diffuse functions. MC311G is a synonym for 6311G.
will someone upload these basis sets into Basis Set Exchange portal in the very near future? I like to compare with the "Popletype" basis sets already loaded.
thanks,
alex
