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

Henryk A. Witek, Haruyuki Nakano, Kimihiko Hirao

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)8197-8206
Number of pages10
JournalJournal of Chemical Physics
Volume118
Issue number18
DOIs
Publication statusPublished - May 8 2003
Externally publishedYes

Fingerprint

Wave functions
perturbation theory
wave functions
cancellation
perturbation
optimization
expansion
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects. / Witek, Henryk A.; Nakano, Haruyuki; Hirao, Kimihiko.

In: Journal of Chemical Physics, Vol. 118, No. 18, 08.05.2003, p. 8197-8206.

Research output: Contribution to journalArticle

@article{57da00aed8f34dc0a480232b462af7c7,
title = "Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects",
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.",
author = "Witek, {Henryk A.} and Haruyuki Nakano and Kimihiko Hirao",
year = "2003",
month = "5",
day = "8",
doi = "10.1063/1.1563618",
language = "English",
volume = "118",
pages = "8197--8206",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "18",

}

TY - JOUR

T1 - Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects

AU - Witek, Henryk A.

AU - Nakano, Haruyuki

AU - Hirao, Kimihiko

PY - 2003/5/8

Y1 - 2003/5/8

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=0037799713&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037799713&partnerID=8YFLogxK

U2 - 10.1063/1.1563618

DO - 10.1063/1.1563618

M3 - Article

VL - 118

SP - 8197

EP - 8206

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 18

ER -