Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O

作者：Henrik Koch, Hans Jørgen Aa. Jensen, Poul Jo rgensen, Trygve Ulf Helgaker · 发表于：The Journal of Chemical Physics · 年份：1990 · DOI：10.1063/1.458815 · 被引用次数：592 · 研究领域：Advanced Chemical Physics Studies、Catalytic Processes in Materials Science、Atomic and Molecular Physics

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.