A new method is developed to combine the large-basis shell-model and Hartree-Fock methods. The HartreeFock method is used to obtain the absolute uncorrelated binding energies, a starting set of single-particle energies, and the single-particle radial wave functions. The shell model Hamiltonian is modified to remove the monopole terms and these are replaced by Hartree-Fock single-particle energi...

In this paper, Langevin model equation is proposed for Fourier modes of velocity field of isotropic turbulence whose statistical properties are identical to those governed by equations of Self-Consistent-Field (SCF) theory of turbulence [J. R. Herring, Physics of Fluids 9, 2106 (1966)].

The direct ~recomputation of two-electron integrals! implementation of the gauge-including atomic orbital ~GIAO! and the CSGT ~continuous set of gauge transformations! methods for calculating nuclear magnetic shielding tensors at both the Hartree-Fock and density functional levels of theory are presented. Isotropic C, N, and O magnetic shielding constants for several molecules, including taxol ...

the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

This contribution is devoted to the mathematical analysis of more or less sophisticated approximations of the time evolution of systems of N quantum particles. New results for the Multiconfiguration Time Dependent Hartree Fock (MCTDHF) method (which cover the material of the talk given by the first author at the “Non linear waves conference in honor of Walter Strauss”) are summarized and compar...

where ε is a positive (viscosity) constant and θ = 1 when we consider a self-consistent field U of electrostatic type produced by a charge density ρ (repulsive forces) or θ = −1 for the gravitational case, in which the self-consistent field is due to the mass distribution (attractive forces). The high-field limit corresponds to a different regime of the physical constants (thermal velocity and ...

GCM study of hexadecapole correlations in superdeformed 194 Hg. Abstract The role of hexadecapole correlations in the lowest superdeformed band of 194 Hg is studied by self consistent mean field methods. The generator coordinate method with particle number projection has been applied using Hartree-Fock wave functions defined along three different hexadecapole paths. In all cases, the ground sta...

We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic energy of the center of mass is subtracted from the molecular Hamiltonian operator in the variational process. The results for the simple model are remarkabl...