availability of 6-311G titanium basis sets on PNNL BSE?

From NWChem

Viewed 198 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 4
Posts 4
I went to the Basis Set Exchange portal (https://bse.pnl.gov/bse/portal) and the following "Pople-type" basis sets are available:

6-31G* Polarization
6-31G** Polarization

Marcel Swart

but if you go to the gaussian.com website, there is mention of (http://gaussian.com/basissets/) specifically mentioning:

6-311G: Specifies the 6-311G basis for first-row atoms and the McLean-Chandler (12s,9p) ? (621111,52111) basis sets for second-row 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],
the Wachters-Hay [Wachters70, Hay77] all electron basis set for the first transition row, using the scaling factors of Raghavachari and Trucks [Raghavachari89], 
and the 6-311G 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 Wachters-Hay basis set for first transition row elements; the 6-311+G form must be specified to include the diffuse functions. MC-311G is a synonym for 6-311G.

will someone upload these basis sets into Basis Set Exchange portal in the very near future? I like to compare with the "Pople-type" basis sets already loaded.


Forum >> NWChem's corner >> Feedback

Who's here now Members 0 Guests 0 Bots/Crawler 1

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC