Multi-state Multireference Rayleigh–Schrödinger Perturbation Theory for Mixed Electronic States: Second and Third Order

Multi-state Multireference Rayleigh–Schrödinger Perturbation Theory for Mixed Electronic States: Second and Third Order

The formalism for multi-state multireference configuration-based Rayleigh-Schrödinger perturbation theory and procedures for its implementation for the second-order and third-order energy within a multireference configuration interaction computer program are reviewed. This formalism is designed f...

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Bibliographic Details
Main Author: Isaiah Shavitt
Format: Article
Language:English
Published: MDPI AG 2002-06-01
Series:International Journal of Molecular Sciences
Subjects:
Perturbation theory
multireference
mixed states
avoided crossings
ab initio
Online Access:http://www.mdpi.com/1422-0067/3/6/639/

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