ABSTRACT

We outline the key elements of the universal orbital-free first-principles based embedding formalism applicable in theoretical studies of the electronic structure of atoms, molecules, intermolecular complexes, etc. in the presence of the environment [Wesolowski and Warshel, J. Phys. Chem., 97 (1993) 8050]. So far, most of the applications of this formalism concerned studies of potential energy surface (geometries, IR spectra, etc.) of embedded molecules. Here, we review the past and current applications of the orbital-free embedding formalism to study electronic structure of embedded molecules.