Explicitly correlated connected triple excitations in coupled-cluster theory.
A way to incorporate explicit electron correlation into connected triple excitations in coupled-cluster theory is proposed. The new ansatz is applied to the coupled-cluster singles and doubles model with noniterative triple excitations [CCSD(T)] and does not introduce any further sets of equations to be solved. A first implementation using automated generation and string-based evaluation of the explicit expressions is reported. The results demonstrate that the ansatz significantly enhances the basis set convergence of the noniterative triple excitation correction and thus improves upon previous approaches to explicitly correlated CCSD(T).
Köhn
Andreas
A
Institut für Physikalische Chemie, Universität Mainz, Jakob Welder-Weg 11, D-55099 Mainz, Germany. andreas.koehn@uni-mainz.de