An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
Multiconfigurational theory, in combination with the embedded cluster approach, is a precise and ab initio approach to describe the electronic structure of solids. In this work, the spectrum of a Ce(III) dopant in YVO4 has been studied by complete active space perturbation theory of the second order (CASPT2), with the host material represented as a set of ab initio model potentials and point-charg