The CC3 model: An iterative coupled cluster approach including connected triples
作者： Henrik Koch , Ove Christiansen , Poul Jo/rgensen , Alfredo M. Sanchez de Merás , Trygve Helgaker
DOI: 10.1063/1.473322
关键词: Parametrization 、 Perturbation theory 、 Function (mathematics) 、 Mathematical physics 、 Relaxation (iterative method) 、 Computational chemistry 、 Full configuration interaction 、 Physics 、 Iterative method 、 Wave function 、 Coupled cluster
摘要: An alternative derivation of many-body perturbation theory (MBPT) has been given, where a coupled cluster parametrization is used for the wave function and method undetermined Lagrange multipliers applied to set up variational energy expression. In this formulation, nth-order amplitudes determine order 2n+1 2n+2. We have developed an iterative approximate singles, doubles, triples model CC3, are correct through second singles treated without approximations due unique role as orbital relaxation parameters. The compact expressions obtained from formulation exhibit in simple way relationship between CCSDT-1a [Lee et al., J. Chem. Phys. 81, 5906 (1984)] CCSDT-1b models [Urban 83, 4041 (1985)], CCSD(T) [Raghavachari Lett. 157, 479 (1989)]. Sample calculations total energies presented molecules H2O, C2, CO, C2H4. Comparisons made with full CCSDT, CCSDT-1a, CCSDT-1b, CCSD(T), configuration interaction (FCI) results. These demonstrate that CC3 give similar quality. If results by differ significantly, neither can be trusted. contrast time-dependent response functions CC3.
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