Towards multireference equivalents of the G2 and G3 methods

Theis I. Sølling; David M. Smith; Leo Radom; Mark A. Freitag; Mark S. Gordon

doi:10.1063/1.1411998

Towards multireference equivalents of the G2 and G3 methods

Theis I. Sølling
, David M. Smith
, Leo Radom^*
, Mark A. Freitag
, Mark S. Gordon

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

Twelve multireference equivalents of the G2 and G3 methods using reduced Møller-Plesset orders were introduced. The performance of these equivalents was assessed on a slightly reduced G2-1 test set. It was shown that whereas single-reference Gn-type procedures aim to approximate large-basis-set QCISD(T) calculations through additivity approximations, the MR-Gn methods aim to approximate large-basis-set MRCI+Q results.

Original language	English
Pages (from-to)	8758-8772
Number of pages	15
Journal	The Journal of Chemical Physics
Volume	115
Issue number	19
DOIs	https://doi.org/10.1063/1.1411998
State	Published - 15 Nov 2001
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1411998

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title = "Towards multireference equivalents of the G2 and G3 methods",

abstract = "Twelve multireference equivalents of the G2 and G3 methods using reduced M{\o}ller-Plesset orders were introduced. The performance of these equivalents was assessed on a slightly reduced G2-1 test set. It was shown that whereas single-reference Gn-type procedures aim to approximate large-basis-set QCISD(T) calculations through additivity approximations, the MR-Gn methods aim to approximate large-basis-set MRCI+Q results.",

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AU - Sølling, Theis I.

AU - Smith, David M.

AU - Radom, Leo

AU - Freitag, Mark A.

AU - Gordon, Mark S.

PY - 2001/11/15

Y1 - 2001/11/15

N2 - Twelve multireference equivalents of the G2 and G3 methods using reduced Møller-Plesset orders were introduced. The performance of these equivalents was assessed on a slightly reduced G2-1 test set. It was shown that whereas single-reference Gn-type procedures aim to approximate large-basis-set QCISD(T) calculations through additivity approximations, the MR-Gn methods aim to approximate large-basis-set MRCI+Q results.

AB - Twelve multireference equivalents of the G2 and G3 methods using reduced Møller-Plesset orders were introduced. The performance of these equivalents was assessed on a slightly reduced G2-1 test set. It was shown that whereas single-reference Gn-type procedures aim to approximate large-basis-set QCISD(T) calculations through additivity approximations, the MR-Gn methods aim to approximate large-basis-set MRCI+Q results.

UR - https://www.scopus.com/pages/publications/0035891058

U2 - 10.1063/1.1411998

DO - 10.1063/1.1411998

M3 - Article

AN - SCOPUS:0035891058

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VL - 115

SP - 8758

EP - 8772

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

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ER -

Towards multireference equivalents of the G2 and G3 methods

Abstract

ASJC Scopus subject areas

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