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