The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.

Abstract

The X 2pi(g), 2sigma(g)+, and 2delta(g) states of AgCl2 have been studied through benchmark ab initio complete active space self-consistent field plus second-order complete active space multireference Moller-Plesset algorithm (CASSCF+CASPT2) and complete active space self-consistent field plus averaged coupled pair functional (CASSCF+ACPF) and density… (More)

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Cite this paper

@article{RamirezSolis2006TheES, title={The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.}, author={A. Ramirez-Solis and Romuald Poteau and Jean-Pierre Daudey}, journal={The Journal of chemical physics}, year={2006}, volume={124 3}, pages={034307} }