The polarizability and hyperpolarizabilities of nitrophenols as model compounds for studying nonlinear optics have been investigated at the Hartree-Fock level of approximation by means of the Dalgarno Uncoupled Hartree-Fock (DUHF) or Sum Over Orbitals (SOO) method. The additive character and the charge transfer effects in 01, p, and y have been analyzed in terms of the u and n-molecular orbital...

These notes describe the multiconfigurational self-consistent-field (MCSCF) method, which is a general approach for describing chemical systems in which a single electron configuration is no longer an adequate description of the electronic structure. This commonly happens in reactions that break or form chemical bonds, diradicals, and metals of the first transition row. A single-determinant, re...

We develop a new method of implementing the Hartree-Fock calculations. A class of Gaussian bases is assumed, which includes the Kamimura-Gauss basis-set as well as the set equivalent to the harmonic-oscillator basis-set. By using the Fourier transformation to calculate the interaction matrix elements, we can treat various interactions in a unified manner, including finite-range ones. The presen...

We extensively develop a method of implementing mean-field calculations for deformed nuclei, using the Gaussian expansion method (GEM). This GEM algorithm has the following advantages: (i) it can efficiently describe the energy-dependent asymptotics of the wave functions at large r, (ii) it is applicable to various effective interactions including those with finite ranges, and (iii) the basis p...

Submitted for the DAMOP11 Meeting of The American Physical Society Two-photon ionization of Helium studied with the multiconfigurational time-dependent Hartree-Fock method1 DAVID HOCHSTUHL, MICHAEL BONITZ, Institute for Theoretical Physics and Astrophysics, University of Kiel, Germany — The multiconfigurational time-dependent Hartree-Fock method (MCTDHF) is applied for simulations of the two-ph...

Rotation-induced time-odd components in the nuclear mean field are analyzed using the Hartree-Fock cranking approach with effective interactions SIII, SkM*, and SkP. Identical dynamical moments J (2) are obtained for pairs of superdeformed bands 151 Tb(2)– 152 Dy(1) and 150 Gd(2)– 151 Tb(1). The corresponding relative alignments strongly depend on which time-odd mean-field terms are taken into ...

A set of weakly interacting spin-1 2 Fermions, confined by a harmonic oscillator potential, and interacting with each other via a contact potential, is a model system which closely represents the physics of a dilute gas of two-component fermionic atoms confined in a magneto-optic trap. In the present work, our aim is to present a Fortran 90 computer program which, using a basis set expansion te...