Nest M, Klamroth T, Saalfrank P
Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, 14476 Potsdam, Germany.
J Chem Phys. 2005 Mar 22;122(12):124102. doi: 10.1063/1.1862243.
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.
