Electron correlation energy with a combined complete active space and corrected density-functional approach in a small basis versus the reference complete basis set limit: A close agreement

Oleg V. Gritsenko*, Robert van Meer, Katarzyna Pernal

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Approximate CASΠDFT scheme of the E c calculation is considered, in which its non-dynamic E c nd and dynamic E c d components are calculated with the complete active space (CAS) configuration interaction (CI) for valence bonds in a small basis and density functional theory (DFT) in the same basis, respectively. The DFT contribution is corrected for the suppression of dynamic correlation (SDC) with non-dynamic correlation. The present CASΠDFT closely reproduces both complete basis set (CBS) E c limits and their trends in the series of the prototype multiple-bonded molecules C 2 , HCN, N 2 , and CO.

Original languageEnglish
Pages (from-to)227-230
Number of pages4
JournalChemical Physics Letters
Volume716
Early online date27 Dec 2018
DOIs
Publication statusPublished - Feb 2019

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