missing ccpv basis sets

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Forum >> BSE: Basis Set Exchange >> General BSE Topics

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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


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