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- W1964419997 abstract "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 for calculations on electronic states that involve strong mixing between different zero-order contributions, such as avoided crossings or mixed valence-Rydberg states. Such mixed states typically display very large differences in reference-configuration mixing coefficients between the reference MCSCF wave function and an accurate correlated wave function, differences that cannot be reflected in state-specific (diagonalize-then-perturb) multireference perturbation theory through third order. A procedure described in detail applies quasidegenerate perturbation theory based on a model space of a few state-averaged MCSCF functions for the states expected to participate strongly in the mixing, and can be characterized as a “diagonalize-then-perturb-thendiagonalize” approach. It is similar in various respects to several published methods, including an implementation by Finley, Malmqvist, Roos, and Serrano-Andrés [Chem. Phys. Lett. 1998, 288, 299–306]." @default.
- W1964419997 created "2016-06-24" @default.
- W1964419997 creator A5088684314 @default.
- W1964419997 date "2002-06-30" @default.
- W1964419997 modified "2023-10-18" @default.
- W1964419997 title "Multi-state Multireference Rayleigh–Schrödinger Perturbation Theory for Mixed Electronic States: Second and Third Order" @default.
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- W1964419997 doi "https://doi.org/10.3390/i3060639" @default.
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