Abstract

The coupled-cluster model for electron correlation is generalized to include the effects of connected triple excitation contributions. The detailed equations for triple excitation amplitudes are presented, and a simplified version implemented that retains the dominant terms. The model presented, CCSDT-1, provides the energy correct through fourth order and the wave function through second order. The CCSDT-1 model is illustrated by comparing with full CI results for HF, BH, and H2O, the latter at several geometries.

Keywords

Coupled clusterExcitationAmplitudePhysicsWave functionCluster (spacecraft)Order (exchange)Function (biology)Electronic correlationStatistical physicsQuantum electrodynamicsMathematical physicsQuantum mechanicsAtomic physicsElectronComputer scienceMolecule

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Publication Info

Year
1984
Type
article
Volume
81
Issue
12
Pages
5906-5912
Citations
519
Access
Closed

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Yoon S. Lee, Stanisław A. Kucharski, Rodney J. Bartlett (1984). A coupled cluster approach with triple excitations. The Journal of Chemical Physics , 81 (12) , 5906-5912. https://doi.org/10.1063/1.447591

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DOI
10.1063/1.447591