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Toward a unified single-parameter extrapolation scheme for the correlation energy: Systems formed by atoms of hydrogen through neon

Authors :
F. N. N. Pansini
António J. C. Varandas
Source :
Chemical Physics Letters. :70-77
Publication Year :
2015
Publisher :
Elsevier BV, 2015.

Abstract

A simple scheme is suggested to extrapolate the valence electron correlation to the one-electron complete-basis-set limit in species formed by atoms of hydrogen through neon. The performance of the novel scheme is benchmarked for the correlation energy with a data set of 106 systems and, for the polarizability, with 8 molecules. For the former, the results are excellent, most often better than when extrapolated with the best available two-parameter protocols. For the polarizability, they show an enhancement relative to the raw ab initio values, and good agreement with the experimental ones.

Details

ISSN :
00092614
Database :
OpenAIRE
Journal :
Chemical Physics Letters
Accession number :
edsair.doi...........996e7b9cfb18070f162f36022089069c