Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations

Details Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations

2004-12-02

arxiv.org/abs/physics/0412013v1

Physics

Chemical Physics

5 pages, 4 figures

Scientific paper

Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration self-consistent field method to obtain the same states. The overall good agreement between the calculated ground and excited potential-energy surfaces speaks promising for the computationally simple $\Delta$self-consistent field method.

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