title: Explicitly correlated second-order Møller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of cusp conditions.
abstract: We formulated and implemented explicitly correlated second-order Moller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of the cusp conditions. For this purpose the geminal basis was augmented by spin-flipped functions. Numerical tests for the correlation energies of several open shell systems have shown faster convergence toward the complete basis set limit when the spin-flipped geminals are included. We also performed benchmark calculations of atomization energies for a set of 16 molecules.
authors.affiliation: Graduate School of Engineering, Kobe University, Nada-ku, Kobe 657-8501, Japan.
authors.forename: Denis
authors.initials: D
authors.lastname: Bokhan
authors.forename: Stephan
authors.initials: S
authors.lastname: Bernadotte
authors.forename: Seiichiro
authors.initials: S
authors.lastname: Ten-No