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A new spin-restricted triple excitation correction for coupled cluster theory

✍ Scribed by Crawford, T. Daniel; Lee, Timothy J.; Schaefer, Henry F.

Book ID
121001021
Publisher
American Institute of Physics
Year
1997
Tongue
English
Weight
502 KB
Volume
107
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES

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A correction for the effects of connected triple excitations to the coupled-cluster singles and doubles energy is studied. The approach relies on the fact that the ground-state coupled-cluster energy may be viewed as an eigenvalue of an Ε½ . effective similarity transformed Hamiltonian with associate

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The application of the coupled cluster method restricted to single and double excitations (CCSD) to a non-Hat-tree-Fock determinantal reference wavefunction is examined, with particular emphasis on the case of spin-restricted open shell reference states. By considering the perturbation expansions of