Converging the single-reference coupled-cluster equations

Nevin Oliphant; Ludwik Adamowicz

doi:10.1016/0009-2614(92)86094-X

Converging the single-reference coupled-cluster equations

Nevin Oliphant, Ludwik Adamowicz

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

18 Scopus citations

Abstract

A scheme for stabilizing the reduced linear equation method of solving the single-reference coupled system of equations is developed and implemented. When one or more secondary determinants become as important as the primary determinant in describing the chemical system, numerical instabilities frequently arise in the procedure of solving the coupled-cluster equations. This is avoided by "quasi-linearizing" certain non-linear terms in the equations and including them with the linear terms. A study on the LiH molecule with an internuclear separation of 9.045 au is used to demonstrate the effectiveness of this procedure.

Original language	English (US)
Pages (from-to)	13-18
Number of pages	6
Journal	Chemical Physics Letters
Volume	190
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(92)86094-X
State	Published - Feb 28 1992

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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AB - A scheme for stabilizing the reduced linear equation method of solving the single-reference coupled system of equations is developed and implemented. When one or more secondary determinants become as important as the primary determinant in describing the chemical system, numerical instabilities frequently arise in the procedure of solving the coupled-cluster equations. This is avoided by "quasi-linearizing" certain non-linear terms in the equations and including them with the linear terms. A study on the LiH molecule with an internuclear separation of 9.045 au is used to demonstrate the effectiveness of this procedure.

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Converging the single-reference coupled-cluster equations

Abstract

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