Portal de Periódicos da CAPES

Self-consistent field—theory and applications

1991; Elsevier BV; Volume: 235; Issue: 3-4 Linguagem: Inglês

10.1016/0166-1280(91)85123-o

1872-7999

W. W,

Advanced NMR Techniques and Applications

Hartree-Fock stability and symmetry breaking (J. Paldus). The symmetry properties of the Hartree-Fock model: Some ``experimental'' results (D.B. Cook). Extended Hartree-Fock models: A comprehensive review (Y.G. Smeyers). Pseudosecular method in general SCF theory (V.K. Kuprievich). A generalized method for the determination of SCF orbitals (K.K. Das and S.P. Bhattacharyya). The direct SCF approach to large Hartree-Fock calculations (J. Almlof and K. Faegri). Direct minimization in Hartree-Fock methods (J. Fernandez Rico). Direct minimization of molecular electronic energy by Cayley orthogonal transformation of orbitals: Theory and some applications (S. Polezzo, P. Fantucci and C. Gatti). MC SCF gradient optimization transition structures (M.A. Robb). The second order energy variation in the SCF theory (M.M. Mestechkin). Numerical Hartree-Fock calculations in momentum space for molecules and polymers (G. Berthier, M. Defranceschi and J. Delhalle). Numerical relativistic and non-relativistic MCSCF for atoms and molecules (J. Hinze and F. Biegler-Konig). Dirac-Fock SCF treatment for many-electron atoms and molecules (G.L. Malli). The SCF orbital theory: The cluster expansion of a wavefunction formalism (K. Hirao). SCF methods in the propagator context (B.T. Pickup). SCF equations for pure-spin states with many-particle interactions: An application of the Waller-Hartree wave function formalism (T.-K. Lim). Generalized exchange local-spin-density-functional theory (M.A. Whitehead). Ab initio studies of hydrogen bonding (A.A. Hasenein and A. Hinchliffe). Analytical potentials from ab initio SCF interaction energies: Problems, methods and results (P. Demontis, C. Petrongolo and G.B. Suffritti). Instability in chemical bonds: SCF, APUMP, APUCC, MR-CI AND MR-CC approaches (K. Yamaguchi). SCF fields in long chain molecules and polymers (J.M. Andre and J. Delhalle). SCF theory for polymers and approximations for disordered polymers (J. Ladik and M. Seel). Electric and magnetic properties (J.S. Craw, A. Hinchliffe and J.J. Perez). Subject index.