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  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)

  2. No Access

    Chapter and Conference Paper

    Ab-Initio Multi-reference Study of a Bistable Spiro Molecule

    CAS-SCF and MRCI calculations are presented, in order to investigate the electronic states involved in the intramolecular charge-transfer process of a bistable spiro cation. The potential energy curves of the ...

    Wissam Helal, Benoît Bories… in Computational Science and Its Applications… (2006)

  3. No Access

    Article

    Size-consistent single-reference methods for electronic correlation: a unified formulation through intermediate hamiltonian theory

    Using the intermediate hamiltonian theory as a unique conceptual frame and the technique of CI matrix dressing, a wide series of single-reference methods for the treatment of the ground state correlation are r...

    José Sánchez-Marín, Ignacio Nebot-Gil, Jean Paul Malrieu… in Theoretica chimica acta (1996)

  4. No Access

    Article

    Ab-initio study of Na n F n and Na n F n−1 clusters: atypical structures

    Alkali halide clusters Na n F n have most frequently cuboid structures and Na n F n−1 clusters are derived fr...

    Jocelyne Giraud-Girard, Daniel Maynau in Zeitschrift für Physik D Atoms, Molecules … (1994)

  5. No Access

    Article

    A statistical treatment of large configuration interaction eigenvectors

    A statistical treatment for very large configuration interaction (CI) calculations is presented. The energy is written as a sum of elementary contributions, one per determinant, and the statistical choice is m...

    Daniel Maynau in Theoretica chimica acta (1993)

  6. No Access

    Article

    Ab-initio study of localization of an excess electron in sodium halide clusters

    The equilibrium geometries of Na n F n and Na n F n−1 are optimized forn=2, 3, 4 at the SCF level. The Na ...

    Jocelyne Giraud-Girard, Daniel Maynau in Zeitschrift für Physik D Atoms, Molecules … (1992)