Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory

S Ten-no; FR Manby

doi:10.1063/1.1600431

Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory

S Ten-no^*, FR Manby

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

99 Citations (Scopus)

Abstract

It is shown that the convergence of R12-type explicitly correlated electronic structure theories can be improved by rearranging the three-electron integrals before using a resolution of the identity to decompose them into expressions involving only two-electron integrals. The new scheme is illustrated for some test systems within the explicitly correlated second order many-body perturbation theory. (C) 2003 American Institute of Physics.

Original language	English
Pages (from-to)	5358-5363
Number of pages	6
Journal	Journal of Chemical Physics
Volume	119
Issue number	11
DOIs	https://doi.org/10.1063/1.1600431
Publication status	Published - 15 Sept 2003

Keywords

TRANSCORRELATED METHOD
ATOMS
ENERGIES
TERMS
MOLECULAR CALCULATIONS
WAVEFUNCTIONS
CORRELATION CUSP
GAUSSIAN-BASIS SETS
WAVE-FUNCTIONS
GEMINALS

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title = "Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory",

abstract = "It is shown that the convergence of R12-type explicitly correlated electronic structure theories can be improved by rearranging the three-electron integrals before using a resolution of the identity to decompose them into expressions involving only two-electron integrals. The new scheme is illustrated for some test systems within the explicitly correlated second order many-body perturbation theory. (C) 2003 American Institute of Physics.",

keywords = "TRANSCORRELATED METHOD, ATOMS, ENERGIES, TERMS, MOLECULAR CALCULATIONS, WAVEFUNCTIONS, CORRELATION CUSP, GAUSSIAN-BASIS SETS, WAVE-FUNCTIONS, GEMINALS",

author = "S Ten-no and FR Manby",

year = "2003",

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T1 - Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory

AU - Ten-no, S

AU - Manby, FR

PY - 2003/9/15

Y1 - 2003/9/15

N2 - It is shown that the convergence of R12-type explicitly correlated electronic structure theories can be improved by rearranging the three-electron integrals before using a resolution of the identity to decompose them into expressions involving only two-electron integrals. The new scheme is illustrated for some test systems within the explicitly correlated second order many-body perturbation theory. (C) 2003 American Institute of Physics.

AB - It is shown that the convergence of R12-type explicitly correlated electronic structure theories can be improved by rearranging the three-electron integrals before using a resolution of the identity to decompose them into expressions involving only two-electron integrals. The new scheme is illustrated for some test systems within the explicitly correlated second order many-body perturbation theory. (C) 2003 American Institute of Physics.

KW - TRANSCORRELATED METHOD

KW - ATOMS

KW - ENERGIES

KW - TERMS

KW - MOLECULAR CALCULATIONS

KW - WAVEFUNCTIONS

KW - CORRELATION CUSP

KW - GAUSSIAN-BASIS SETS

KW - WAVE-FUNCTIONS

KW - GEMINALS

U2 - 10.1063/1.1600431

DO - 10.1063/1.1600431

M3 - Article (Academic Journal)

SN - 0021-9606

VL - 119

SP - 5358

EP - 5363

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 11

ER -

Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory

Abstract

Keywords

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