A New Approach to Valence Bond Calculations: CASVB

[1]  D. L. Cooper,et al.  Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB , 1997 .

[2]  S. Rettrup,et al.  Representations of the symmetric group generated by projected spin functions: A graphical approach , 1996 .

[3]  D. L. Cooper,et al.  Exact transformations of CI spaces, VB representations of CASSCF wavefunctions and the optimization of VB wavefunctions , 1996 .

[4]  David L. Cooper,et al.  Modern valence bond representations of CASSCF wavefunctions , 1996 .

[5]  S. Rettrup,et al.  Spin‐free approach for evaluation of electronic matrix elements using character operators of ℒN , 1996 .

[6]  C. R. Sarma,et al.  Configuration interaction studies using biorthogonal approach to VB basis , 1995 .

[7]  J. McDouall Dynamic correlation for biorthogonal valence bond reference states , 1993 .

[8]  David L. Cooper,et al.  Expansion of the spin-coupled wavefunction in Slater determinants , 1993 .

[9]  David L. Cooper,et al.  Core‐valence separation in the spin‐coupled wave function: A fully variational treatment based on a second‐order constrained optimization procedure , 1992 .

[10]  J. McDouall Biorthogonal valence bond descriptions of electronic structure , 1992 .

[11]  D. L. Cooper,et al.  Electronic structure of diborane and octahydrotriborate(1-): boron-hydrogen-boron bridges and closed boron-boron-boron bonds , 1991 .

[12]  D. L. Cooper,et al.  Applications of Spin-Coupled Valence Bond Theory , 1991 .

[13]  D. L. Cooper,et al.  On the bonding in B2H6 and the lone pairs in H2O: The use of localized molecular orbitals in spin-coupled calculations , 1991 .

[14]  T. H. Dunning Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[15]  D. L. Cooper,et al.  Valence bond calculations of the degree of covalency in a CX bond: Application to CH4 and CH3Li , 1988 .

[16]  D. L. Cooper,et al.  The ab initio spin-coupled description of methane: Hybridization without preconceptions , 1988 .

[17]  Per-Åke Malmqvist,et al.  Calculation of transition density matrices by nonunitary orbital transformations , 1986 .

[18]  P. Knowles,et al.  A second order multiconfiguration SCF procedure with optimum convergence , 1985 .

[19]  P. Knowles,et al.  An efficient second-order MC SCF method for long configuration expansions , 1985 .

[20]  P. Payne Configuration interaction in a basis of biorthogonal states , 1982 .

[21]  W. Lipscomb The boranes and their relatives. , 1977, Science.

[22]  Stephen Wilson,et al.  The electronic structure of the diborane molecule , 1975 .

[23]  R. Mcweeny,et al.  The use of biorthogonal sets in valence bond calculations , 1975 .

[24]  S. Goldfeld,et al.  Maximization by Quadratic Hill-Climbing , 1966 .

[25]  R. Mcweeny The valence-bond theory of molecular structure II. Reformulation of the theory , 1954, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[26]  C. A. Coulson,et al.  XXXIV. Notes on the molecular orbital treatment of the hydrogen molecule , 1949 .

[27]  Linus Pauling,et al.  THE NATURE OF THE CHEMICAL BOND. APPLICATION OF RESULTS OBTAINED FROM THE QUANTUM MECHANICS AND FROM A THEORY OF PARAMAGNETIC SUSCEPTIBILITY TO THE STRUCTURE OF MOLECULES , 1931 .

[28]  L. Pauling,et al.  The Shared-Electron Chemical Bond. , 1928, Proceedings of the National Academy of Sciences of the United States of America.

[29]  F. London,et al.  Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik , 1927 .