From NWChem
Viewed 1493 times, With a total of 0 Posts
|
|
|
Just Got Here
Threads 4
Posts 4
|
|
| 10:27:55 AM PST - Tue, Nov 14th 2017 |
|
Hello,
I went to the Basis Set Exchange portal (https://bse.pnl.gov/bse/portal) and the following "Pople-type" basis sets are available:
3-21G
6-31G
6-31G*
6-31G* Polarization
6-31G**
6-31G** Polarization
Marcel Swart
s3-21G
s3-21G*
s6-31G
s6-31G
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],
xxx
the Wachters-Hay [Wachters70, Hay77] all electron basis set for the first transition row, using the scaling factors of Raghavachari and Trucks [Raghavachari89],
xxx
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.
thanks,
alex
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
