Converging the single-reference coupled-cluster equations

Nevin Oliphant, Ludwik Adamowicz

Research output: Contribution to journalArticle

17 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)13-18
Number of pages6
JournalChemical Physics Letters
Volume190
Issue number1-2
DOIs
StatePublished - Feb 28 1992

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Linear equations
determinants
Molecules
linear equations
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Converging the single-reference coupled-cluster equations. / Oliphant, Nevin; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 190, No. 1-2, 28.02.1992, p. 13-18.

Research output: Contribution to journalArticle

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