Towards a full CCSDT model for electron correlation

Abstract

Coupled cluster models for electron correlation which include the effects of single, double, and triple excitation operators are analyzed. An alternate version of the approximate CCSDT-1 method is implemented. In this version, the full CCSDT cluster operator eT1+T2+T3 is preserved in the creation of single and double excitation coefficients, but in calculation of triple excitation coefficients only the T2 operator is used. We also present a theoretical analysis of the simplest improvement for the evaluation of the contribution of triples beyond that obtained with fourth-order MBPT. In this approximation, an MBPT(4)-like calculation of the triples energy is evaluated with converged CCSD T2 coefficients. This is found to offer a good approximation to the converged CCSDT-1 results.

Keywords

Coupled clusterExcitationOperator (biology)Electronic correlationPhysicsCluster (spacecraft)Quantum mechanicsElectronStatistical physicsChemistryMoleculeComputer science

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Publication Info

Year: 1985
Type: article
Volume: 83
Issue: 8
Pages: 4041-4046
Citations: 917
Access: Closed

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APA Style

                            
                                
                                    Miroslav Urban, 
                                
                                    Jozef Noga, 
                                
                                    Samuel J. Cole
                                
                                et al.
                            
                            (1985). 
                            Towards a full CCSDT model for electron correlation. 
                            The Journal of Chemical Physics
                            , 83
                            (8)
                            , 4041-4046.
                            https://doi.org/10.1063/1.449067
                        

Identifiers

DOI: 10.1063/1.449067