Coupled-cluster method truncated at quadruples

Nevin Oliphant; Ludwik Adamowicz

doi:10.1063/1.461534

Coupled-cluster method truncated at quadruples

Nevin Oliphant, Ludwik Adamowicz

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

213 Scopus citations

Abstract

The coupled-cluster (CC) equations including single, double, triple, and quadruple excitation amplitudes (CCSDTQ) are derived diagramatically, and the complete set of CCSDTQ equations are presented. These equations have been programmed and an iterative reduced linear equation method is used to solve these equations. The potential curves for the dissociation of a model system with a single bond (Li₂ and LiH) is calculated using CC doubles (CCD), singles and doubles (CCSD), singles, doubles, and triples (CCSDT), and CCSDTQ. These calculations demonstrate the magnitude of the CC contributions arising from single, double, triple, and quadruple excitation amplitudes to the stretching of a chemical bond.

Original language	English (US)
Pages (from-to)	6645-6651
Number of pages	7
Journal	The Journal of chemical physics
Volume	95
Issue number	9
DOIs	https://doi.org/10.1063/1.461534
State	Published - 1991

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.461534

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title = "Coupled-cluster method truncated at quadruples",

abstract = "The coupled-cluster (CC) equations including single, double, triple, and quadruple excitation amplitudes (CCSDTQ) are derived diagramatically, and the complete set of CCSDTQ equations are presented. These equations have been programmed and an iterative reduced linear equation method is used to solve these equations. The potential curves for the dissociation of a model system with a single bond (Li2 and LiH) is calculated using CC doubles (CCD), singles and doubles (CCSD), singles, doubles, and triples (CCSDT), and CCSDTQ. These calculations demonstrate the magnitude of the CC contributions arising from single, double, triple, and quadruple excitation amplitudes to the stretching of a chemical bond.",

author = "Nevin Oliphant and Ludwik Adamowicz",

year = "1991",

doi = "10.1063/1.461534",

language = "English (US)",

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pages = "6645--6651",

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AU - Adamowicz, Ludwik

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AB - The coupled-cluster (CC) equations including single, double, triple, and quadruple excitation amplitudes (CCSDTQ) are derived diagramatically, and the complete set of CCSDTQ equations are presented. These equations have been programmed and an iterative reduced linear equation method is used to solve these equations. The potential curves for the dissociation of a model system with a single bond (Li2 and LiH) is calculated using CC doubles (CCD), singles and doubles (CCSD), singles, doubles, and triples (CCSDT), and CCSDTQ. These calculations demonstrate the magnitude of the CC contributions arising from single, double, triple, and quadruple excitation amplitudes to the stretching of a chemical bond.

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JO - The Journal of chemical physics

JF - The Journal of chemical physics

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ER -

Coupled-cluster method truncated at quadruples

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