Transcorrelated coupled cluster methods

Abstract

Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantisation, 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.