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arxiv: physics/0412013 · v1 · pith:Z5XHP5MBnew · submitted 2004-12-02 · ⚛️ physics.chem-ph · physics.comp-ph

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

classification ⚛️ physics.chem-ph physics.comp-ph
keywords fieldself-consistentmethoddeltadensity-functionalexcitedmulti-configurationstates
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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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