Coupled-Cluster Methods for Molecular Calculations

Rodney J Bartlett,Clifford E Dykstra,Josef Paldus

doi:10.1007/978-94-009-6451-8_8

Coupled-Cluster Methods for Molecular Calculations

Rodney J Bartlett, Clifford E Dykstra + Show 1 more

https://doi.org/10.1007/978-94-009-6451-8_8

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Publication Date: Jan 1, 1984

Citations: 72

Affiliation: University of Florida, University of Illinois Urbana-Champaign, University of Waterloo

#Coupled-cluster #Multi-reference Configuration Interaction Calculations + Show 8 more

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Abstract

Coupled-cluster (CC) theory for the accurate treatment of electron correlation is presented including its similarities and differences from configuration interaction (CI). Topics addressed include computational aspects of the CC method; extended CC methods that include single, double, and triple excitation operators; and a multi-reference CC technique. Numerical examples illustrate CC results for correlation energies compared to those from full CI and multi-reference CI calculations.

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