missing ccpv basis sets

Viewed 786 times, With a total of 0 Posts

Forum Vet

Threads 7
Posts 1356

11:45:12 AM PDT - Fri, Oct 30th 2015
B. Prascher, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., A.K. Wilson, Theor. Chem. Acc. 128, 69 (2011). http://dx.doi.org/10.1007/s00214-010-0764-0 See also http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1853/ccCa_fails_on_Na%2C_Mg.html Abstract Correlation consistent basis sets of double-? through quintuple-? quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pVnZ), augmented valence (aug-cc-pVnZ), core-valence (cc-pCVnZ), and weighted core-valence (cc-pwCVnZ) basis sets. The basis sets are also re-contracted for Douglas–Kroll scalar relativistic calculations and are found to be superior to non-relativistic basis sets in recovering scalar relativistic effects. http://tyr0.chem.wsu.edu/~kipeters/basissets/alkal-nr.html http://tyr0.chem.wsu.edu/~kipeters/basis.html

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

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