Journal
CHEMICAL PHYSICS LETTERS
Volume 716, Issue -, Pages 227-230Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2018.12.028
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Funding
- Narodowe Centrum Nauki of Poland [2017/27/B/ST4/00756]
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Approximate CAS Pi DFT 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 CAS Pi DFT 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.
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