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General-model-space state-universal coupled-cluster methods for excited states: Diagonal noniterative triple corrections

✍ Scribed by Li, Xiangzhu; Paldus, Josef


Book ID
120996116
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
483 KB
Volume
124
Category
Article
ISSN
0021-9606

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Iterative and non-iterative triple excit
✍ John D. Watts; Rodney J. Bartlett πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 532 KB

New iterative and non-iterative triple excitation corrections to EOM-CCSD are presented based upon the CCSDT-3 method. This method is recommended formally, since it fully employs the EOM-CCSD Hamiltonian /t = exp[-(T 1 + T2)]H exp(T I + T z) in its development. This permits defining iterative EOM-CC