Extended Active Space Ab Initio Ligand Field Theory: Applications to Transition-Metal Ions.

ABSTRACT: Ligand field theory (LFT) is one of the cornerstones of coordination chemistry since it provides a conceptual framework in which a great many properties of d- and f-element compounds can be discussed. While LFT serves as a powerful qualitative guide, it is not a tool for quantitative predictions on individual compounds since it incorporates semiempirical parameters that must be fitted to experiment. One way to connect the realms of first-principles electronic structure theory that has emerged as particularly powerful over the past decade is the ab initio ligand field theory (AILFT). The original formulation of this method involved the extraction of LFT parameters by fitting the ligand field Hamiltonian to a complete active space self-consistent field (CASSCF) Hamiltonian. The extraction wa

SUBMITTER: Rao SV 

PROVIDER: S-EPMC11688661 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature