American Institute of Physics, The Journal of Chemical Physics, 19(155), p. 191101, 2021
DOI: 10.1063/5.0072495
Full text: Unavailable
Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantization, which results in up to three-body integrals. The coupled cluster with singles and doubles equations on this transformed Hamiltonian are formulated and implemented. It is demonstrated that the resulting methods have a superior basis set convergence and accuracy to the corresponding conventional and explicitly correlated methods. Additionally, approximations for three-body integrals are suggested and tested.