Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects

Henryk A. Witek; Haruyuki Nakano; Kimihiko Hirao

doi:10.1063/1.1563618

Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects

Henryk A. Witek, Haruyuki Nakano, Kimihiko Hirao

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34 Citations (Scopus)

Abstract

A multireference perturbation method that is based on Rayleigh-Schrodinger perturbation theory and uses an optimized partitioning is presented. The method is abbreviated as MROPT. The optimization of the zeroth-order energies for the nth-order MROPT method is performed by putting a condition Ψ⁽ⁿ⁾=0 on the first neglected term in the perturbative expansion of the wave function. This allows for cancellation of a large part of errors arising from truncating the wave function. Explicit equations that enable determining the optimized zeroth-order energies for the second-, third-, and fourt-order perturbation theory are given.

Original language	English
Pages (from-to)	8197-8206
Number of pages	10
Journal	Journal of Chemical Physics
Volume	118
Issue number	18
DOIs	https://doi.org/10.1063/1.1563618
Publication status	Published - May 8 2003
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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AB - A multireference perturbation method that is based on Rayleigh-Schrodinger perturbation theory and uses an optimized partitioning is presented. The method is abbreviated as MROPT. The optimization of the zeroth-order energies for the nth-order MROPT method is performed by putting a condition Ψ(n)=0 on the first neglected term in the perturbative expansion of the wave function. This allows for cancellation of a large part of errors arising from truncating the wave function. Explicit equations that enable determining the optimized zeroth-order energies for the second-, third-, and fourt-order perturbation theory are given.

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Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects

Abstract

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