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. © 1990 American Institute of Physics.
Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O
Koch, Henrik
;
1990
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. © 1990 American Institute of Physics.File in questo prodotto:
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