Self-consistent field : theory and applications
著者
書誌事項
Self-consistent field : theory and applications
（Studies in physical and theoretical chemistry, 70）
Elsevier, 1990
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
The Self Consistent Field (SCF) theory is a fundamental technique for quantum mechanical studies on chemical systems. Over the past ten years there have been significant advances in the SCF theory and its applications to a wide range of chemical problems. In the present volume leading researchers in the field address topics such as molecular properties, molecular interactions, reactivity, transition state theory, geometry optimization, conformational analysis and potential surfaces. Systems described include; atoms, diatomic molecules, small molecules, large molecules, biological molecules, polymers and solid-state. The authors approach the various topics in a theoretical, computational and numerical manner. Being the first comprehensive text available on the subject matter, the book is suitable for a wide audience from graduate students to research workers.
目次
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.
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