Comparison of the Brueckner and coupled‐cluster approaches to electron correlation
Timothy J. Lee, R. Kobayashi, N. Handy
Jun 15, 1992
Citations
44
Citations
Journal
Journal of Chemical Physics
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Semantic Scholar
Key Takeaway Key Takeaway: The T1 diagnostic can effectively indicate the magnitude of differences between coupled-cluster and Brueckner electron correlation methods in determining equilibrium structures, dipole moments, harmonic vibrational frequencies, and infrared intensities of NH3, FON, Be3, BeC2, and BeO2.
Abstract
The equilibrium structures, dipole moments, harmonic vibrational frequencies, and infrared intensities of NH3, FON, Be3, BeC2, and BeO2 have been determined using the coupled‐cluster and Brueckner electron correlation methods. The singles and doubles coupled‐cluster (CCSD) and the Brueckner doubles (BD) methods have been employed and the corresponding methods that include a perturbational estimate of connected triple excitations [i.e., CCSD(T) and BD(T)] have also been investigated. The T1 diagnostic [Int. J. Quantum Chem. Symp. 23, 199 (1989)] is found to provide a good indication of the magnitude of the difference between the results obtained with the coupled‐cluster and Brueckner methods. For NH3, the T1 diagnostic is small and so the differences between results obtained from coupled‐cluster and Brueckner theories are quite small. For the other four molecules the T1 diagnostic is larger, and so the differences between the coupled‐cluster and Brueckner methods become larger. However, it is found for all...