Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O
- 1 September 1990
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 93 (5), 3345-3350
- https://doi.org/10.1063/1.458815
Abstract
The linear response function for a coupled cluster singles and doubles wave function is used to calculate vertical electronic energies for the closed shell system Be, CH+, CO, and H2O. It is shown that excitations of single electron replacement character can be described accurately in such an approach. Improved convergence is obtained using a preconditioned form of the coupled cluster linear response matrix.Keywords
This publication has 29 references indexed in Scilit:
- Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: Theory and applicationsThe Journal of Chemical Physics, 1990
- Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistryThe Journal of Physical Chemistry, 1989
- Linear response calculations for large scale multiconfiguration self-consistent field wave functionsThe Journal of Chemical Physics, 1988
- Extended coupled-cluster method. II. Excited states and generalized random-phase approximationPhysical Review A, 1987
- Extended coupled-cluster method. I. Generalized coherent bosonization as a mapping of quantum theory into classical Hamiltonian mechanicsPhysical Review A, 1987
- MBPT and coupled cluster calculation on the neon atom with numerical orbitalsInternational Journal of Quantum Chemistry, 1987
- Aspects of linked cluster expansion in general model space many-body perturbation and coupled-cluster theoryInternational Journal of Quantum Chemistry, 1986
- Direct calculation of excitation energies by the coupled-cluster method: Mg and Ar atomsInternational Journal of Quantum Chemistry, 1986
- Some aspects of the time-dependent coupled-cluster approach to dynamic response functionsPhysical Review A, 1983
- Spectroscopic constants and radiative lifetimes for valence-excited bound states in SiOThe Journal of Chemical Physics, 1976