Consistent treatment of correlation effects in molecular dissociation studies using randomly chosen configurations

J. C. Greer

doi:10.1063/1.470218

Consistent treatment of correlation effects in molecular dissociation studies using randomly chosen configurations

J. C. Greer

Research output: Journal Publication › Article › peer-review

26 Citations (Scopus)

Abstract

A means of performing configuration interaction calculations by randomly generating expansion vectors has recently been proposed and referred to as Monte Carlo configuration interaction (MCCI). To check the ability of the approach to accurately describe molecular dissociation, a comparison with benchmark full configuration interaction (FCI) calculations is presented. The results of the comparison indicate that the MCCI approach can consistently treat correlation effects in molecular dissociation studies.

Original language	English
Pages (from-to)	7996-8003
Number of pages	8
Journal	Journal of Chemical Physics
Volume	103
Issue number	18
DOIs	https://doi.org/10.1063/1.470218
Publication status	Published - 1995
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.470218

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title = "Consistent treatment of correlation effects in molecular dissociation studies using randomly chosen configurations",

abstract = "A means of performing configuration interaction calculations by randomly generating expansion vectors has recently been proposed and referred to as Monte Carlo configuration interaction (MCCI). To check the ability of the approach to accurately describe molecular dissociation, a comparison with benchmark full configuration interaction (FCI) calculations is presented. The results of the comparison indicate that the MCCI approach can consistently treat correlation effects in molecular dissociation studies.",

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year = "1995",

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AB - A means of performing configuration interaction calculations by randomly generating expansion vectors has recently been proposed and referred to as Monte Carlo configuration interaction (MCCI). To check the ability of the approach to accurately describe molecular dissociation, a comparison with benchmark full configuration interaction (FCI) calculations is presented. The results of the comparison indicate that the MCCI approach can consistently treat correlation effects in molecular dissociation studies.

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U2 - 10.1063/1.470218

DO - 10.1063/1.470218

M3 - Article

AN - SCOPUS:0007076264

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SP - 7996

EP - 8003

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 18

ER -

Consistent treatment of correlation effects in molecular dissociation studies using randomly chosen configurations

Abstract

ASJC Scopus subject areas

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