title: The multiconfiguration time-dependent Hartree-Fock method for quantum chemical calculations.
abstract: We apply the multiconfiguration time-dependent Hartree-Fock method to electronic structure calculations and show that quantum chemical information can be obtained with this explicitly time-dependent approach. Different equations of motion are discussed, as well as the numerical cost. The two-electron integrals are calculated using a natural potential expansion, of which we describe the convergence behavior in detail.
authors.affiliation: Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, 14476 Potsdam, Germany.
authors.forename: M
authors.initials: M
authors.lastname: Nest
authors.forename: T
authors.initials: T
authors.lastname: Klamroth
authors.forename: P
authors.initials: P
authors.lastname: Saalfrank