Spin-free intermediate Hamiltonian Fock space coupled-cluster theory with full inclusion of triple excitations for restricted Hartree Fock based triplet states.
The recently reported inclusion of the connected triples into the intermediate Hamiltonian realization of the Fock space coupled-cluster (IH-FS-CC) theory [M. Musial and R. J. Bartlett, J. Chem. Phys. 129, 044101 (2008)] is extended to produce the triplet states. This is done entirely in spatial orbitals on the basis of the double occupancy in the restricted Hartree Fock reference function. New equations for the triplet state amplitudes expressed in terms of the Goldstone diagrams are derived and implemented. Several applications show the usefulness of the IH-FS-CC scheme to describe the triplet states with the computational gains inherent to a spin-free implementation.
Musial
Monika
M
Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland. musial@qtp.ufl.edu
Bartlett
Rodney J
RJ