Improving Perturbation Theory for Open-Shell Molecules via Self-Consistency

We present an extension of our one-body Møller–Plesset second-order perturbation (OBMP2) method for open-shell systems. We derived the OBMP2 Hamiltonian through the canonical transformation followed by the cumulant approximation to reduce many-body operators into one-body ones. The resulting Hamilto...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2021-10, Vol.125 (41), p.9242-9250
1. Verfasser:	Tran, Lan Nguyen
Format:	Artikel
Sprache:	eng
Schlagworte:	A: New Tools and Methods in Experiment and Theory
Online-Zugang:	Volltext
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