Collect. Czech. Chem. Commun. 2005, 70, 811-825

The Fock-Space Coupled-Cluster Method in the Calculation of Excited State Properties

Monika Musiała and Leszek Meissnerb,*

a Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland
b Institute of Physics, Nicholaus Copernicus University, 87-100 Torun, Poland


Our recently developed intermediate Hamiltonian Fock-space coupled-cluster (FS-CC) method with singles and doubles is applied to calculation of equilibrium geometries, harmonic frequencies and adiabatic excitation energies for some excited states of N2 and CO. 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 reference spaces are employed permitting a comparison of calculated properties with experimental data.

Keywords: Ab initio calculations; Multireference coupled-cluster methods; Properties of excited states; Intermediate Hamiltonian FS-CCSD; Quantum chemistry.

References: 70 live references.