Can large active‐space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO

A methane oxidation reaction by FeO+ cation was theoretically investigated based on the density functional theory (DFT) and the complete active‐space self‐consistent field (CASSCF) method as well as the coupled‐cluster singles, doubles, and perturbative triples (CCSD(T)) to explore the active‐space...

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Veröffentlicht in:	Journal of computational chemistry 2019-01, Vol.40 (2), p.414-420
Hauptverfasser:	Nakatani, Naoki, Hada, Masahiko
Format:	Artikel
Sprache:	eng
Schlagworte:	CASPT2 CASSCF chemical reaction Correlation analysis Density functional theory Dependence DFT DMRG‐CASSCF electron‐correlation Geometry Iron Mathematical analysis Methane Orbitals Oxidation Qualitative analysis
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