Machine learningPost-Hartree-Fock Method
Coupled Cluster CCSD
Coupled Cluster theory, particularly CCSD (Singles and Doubles) and CCSD(T) with perturbative triples, is one of the most accurate methods for molecular electronic structure. Developed by Jiri Cizek in 1966, CC theory treats the ground state wave function as an exponential of excitation operators applied to the Hartree-Fock reference, enabling systematic treatment of electron correlation with guaranteed size consistency.
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Sources
- Cizek, J. (1966). On the correlation problem in atomic and molecular systems. Journal of Chemical Physics, 45, 4256–4266. DOI: 10.1063/1.1727484 ↗
- Raghavachari, K., Trucks, G. W., Pople, J. A., Head-Gordon, M. (1989). A fifth-order perturbation comparison of electron correlation theories. Chemical Physics Letters, 157, 479–483. DOI: 10.1016/S0009-2614(89)87395-6 ↗
- Szabo, A., Ostlund, N. S. (2012). Modern Quantum Chemistry. Dover Publications. link ↗