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

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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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Electron correlations
space density
Density functional theory
density functional theory
Carbon Monoxide
configuration interaction
electrons
prototypes
retarding
valence
trends
Molecules
energy
molecules

Cite this

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title = "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",
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.",
author = "Gritsenko, {Oleg V.} and {van Meer}, Robert and Katarzyna Pernal",
year = "2019",
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doi = "10.1016/j.cplett.2018.12.028",
language = "English",
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journal = "Chemical Physics Letters",
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T1 - 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

T2 - A close agreement

AU - Gritsenko, Oleg V.

AU - van Meer, Robert

AU - Pernal, Katarzyna

PY - 2019/2

Y1 - 2019/2

N2 - 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.

AB - 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.

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JF - Chemical Physics Letters

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