Combined quantum Monte Carlo – effective fragment molecular orbital method: fragmentation across covalent bonds

Combined quantum Monte Carlo – effective fragment molecular orbital method: fragmentation across covalent bonds

The previously developed combined Quantum Monte Carlo-Effective Fragment Molecular Orbital (QMC-EFMO) method is extended to systems in which the fragmentation process cuts across covalent molecular bonds.

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2021-07, Vol.23 (26)
Hauptverfasser: Zahariev, F., Gordon, M. S.
Format: Artikel
Sprache:eng
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Zusammenfassung:The previously developed combined Quantum Monte Carlo-Effective Fragment Molecular Orbital (QMC-EFMO) method is extended to systems in which the fragmentation process cuts across covalent molecular bonds.
ISSN:1463-9076
1463-9084