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Digitale Medien

Towards a full CCSDT model for electron correlation (1985)

Urban, Miroslav ; Noga, Jozef ; Cole, Samuel J. ; [weitere]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 83 (1985), S. 4041-4046

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Details

ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.449067

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