Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]- Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods.

J Phys Chem A · 2024 · PMC10895656 · PMID 38324717

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quite significantno p-value reported

Needless to say, the contribution of higher-order CC energy corrections (HOC) beyond (perturbational) triples may be small in absolute terms but may be chemically quite significant in relative terms.

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Scalar Relativistic All-Electron and Pseudopotential <i>Ab Initio</i> Study of a Minimal Nitrogenase [Fe(SH)<sub>4</sub>H]<sup>-</sup> Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods.

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