Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 122, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1926278
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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, N-2, 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.
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