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.
1990
Physics and Astronomy (all); Physical and Theoretical Chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/69766
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