Introductory Survey. Mathematical Methods. Many-Electron Wavefunctions. Spin and Permutation Symmetry. Digression: The Electron Distribution. Self-Consistent Field Theory. Valence Bond Theory. Multiconfiguration SCF Theory. Perturbation Theory and Diagram Techniques. Large-Scale CI and the Unitary-Group Approach. Small Terms in the Hamiltonian. Static Properties. Dynamic Properties and Response Theory. Propagator and Equation-of-Motion Methods. Intermolecular Forces. Appendixes: Atomic Orbitals. Angular Momentum. Symmetry and Group Concepts. Relativistic Terms in the Hamiltonian. References. Index.
A formalism is developed for obtaining ab initio effective core potentials from numerical Hartree–Fock wavefunctions and such potentials are presented for C, N, O, F, Cl, Fe, Br...
The approximate self-consistent molecular orbital method with complete neglect of differential overlap (CNDO), described in Paper I, is used to calculate molecular orbitals for ...
Methods of efficiently optimizing the orbitals of generalized valence bond (GVB) wavefunctions are discussed and applied to LiH, BH, H3, H2O, C6H6, and O2. The strong orthogonal...
The first principle Korringa-Kohn-Rostoker functional and basis functions are transformed directly into the hybrid nearly-free-electron tight binding (H-NFE-TB) form for the cas...
Numerical Hartree–Fock calculations have been performed for the lowest terms of the dns2, dn+1s, and dn+2 configurations of the neutral transition metal atoms and the dns and dn...
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