All Stories

  1. A combined first- and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations

    Article • The Journal of Chemical Physics, June 2022, American Institute of Physics

    David Kreplin

  2. The Molpro quantum chemistry package

    Article • The Journal of Chemical Physics, April 2020, American Institute of Physics

    Peter Knowles, David Kreplin, Kirk Peterson

  3. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules

    Article • The Journal of Chemical Physics, February 2020, American Institute of Physics

    David Kreplin, Peter Knowles

  4. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence

    Article • The Journal of Chemical Physics, May 2019, American Institute of Physics

    Peter Knowles, David Kreplin