Molecular applications of the intermediate Hamiltonian Fock-space coupled-cluster method for calculation of excitation energies.
The intermediate Hamiltonian Fock-space coupled-cluster (FS-CC) method with singles and doubles is applied to calculate vertical excitation energies (EEs) for some molecular systems. The calculations are performed for several small molecules, such as H2O, N2, and CO, and for larger systems, such as C2H4, C4H6, and C6H6. Due to the intermediate Hamiltonian formulation, which provides a robust computational scheme for solving the FS-CC equations, and the efficient factorization strategy, relatively large basis sets and model spaces are employed permitting a comparison of the calculated vertical EEs with the experimental data.
Quantum Theory Project, Department of Chemistry and Physics, University of Florida, Gainesville, Florida 32611, USA.
Monika
M
Musiał
Leszek
L
Meissner
Stanisław A
SA
Kucharski
Rodney J
RJ
Bartlett