Skip to main content

1 Result(s)

within Tim Krah Remove this filter

and

  1. No Access

    Article

    A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitations

    Based on localized molecular orbitals, the proposed method reduces large configuration interaction (CI) spaces while maintaining agreement with reference values. Our strategy concentrates the numerical effort ...

    Tim Krah, Nadia Ben Amor, Daniel Maynau, J. A. Berger… in Journal of Molecular Modeling (2014)