Add to ORKGA method to fit the atomic wave functionsobtained numerically by the Hartree-Fock method to analytical functions has been tested. The fitting function is expressed in terms of Slater-type orbitals (STO's) with integral principal quantum numbers. For the fixed principal quantum number in each STO, both orbital exponent and expansion coefficient have been determined by the use of the nonlinear least-squares method. The obtained wave functions are used to calculate the mean radial distancesandthe x-ray emission rates in the analytical form. The present results are compared with those obtained usingtheoriginal numerical wave functions and with those by the Hartree-Fock-Roothaan method. KEY WORDS: Hartree-Fock wave functions/Slater-type orb...
The exact representation of a two-electron wave function near the origin is the Fock expansion, i.e....
The atomic properties are important to describe of the dynamics in atoms for the two-electron ato...
Techniques for applying ab-initio calculations to the is of atomic spectra are investigated, along w...
The approximation of atomic continuum wave function by an L2 basis set has been studied using the Sl...
This thesis deals with the calculation of Hartree-Fock wave functions satisfying an off-diagonal hyp...
Numerical integration of the integral version of the Hartree-Fock equations recovers the usual Hartr...
$^{1}$ J. C. Slater, Phys. Rev. 36, 57 (1930)Author Institution: Department of Chemistry, Washington...
Starting from the general context of the time-independent Schrödinger equation, the Hartree–Fock met...
Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, whic...
We show how the method of successive partial orthogonalizations can be used to obtain approximate Ha...
This paper is the follow-up of an earlier one. It presents (i) the system of nonlinear algebraic equ...
The Hartree-Fock equations for a general open shell atom are described. The matrix equations that re...
The problem of including rigorously the Hartree-Fock exchange potential in the orthogonalized-plane-...
Author Institution: Fakult\""{a}t f\""{u}r Chemie, Universit\""{a}t BielefeldA procedure for the dir...
Abstract. We present a new method for electronic structure calculations based on novel algorithms fo...
The exact representation of a two-electron wave function near the origin is the Fock expansion, i.e....
The atomic properties are important to describe of the dynamics in atoms for the two-electron ato...
Techniques for applying ab-initio calculations to the is of atomic spectra are investigated, along w...
The approximation of atomic continuum wave function by an L2 basis set has been studied using the Sl...
This thesis deals with the calculation of Hartree-Fock wave functions satisfying an off-diagonal hyp...
Numerical integration of the integral version of the Hartree-Fock equations recovers the usual Hartr...
$^{1}$ J. C. Slater, Phys. Rev. 36, 57 (1930)Author Institution: Department of Chemistry, Washington...
Starting from the general context of the time-independent Schrödinger equation, the Hartree–Fock met...
Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, whic...
We show how the method of successive partial orthogonalizations can be used to obtain approximate Ha...
This paper is the follow-up of an earlier one. It presents (i) the system of nonlinear algebraic equ...
The Hartree-Fock equations for a general open shell atom are described. The matrix equations that re...
The problem of including rigorously the Hartree-Fock exchange potential in the orthogonalized-plane-...
Author Institution: Fakult\""{a}t f\""{u}r Chemie, Universit\""{a}t BielefeldA procedure for the dir...
Abstract. We present a new method for electronic structure calculations based on novel algorithms fo...
The exact representation of a two-electron wave function near the origin is the Fock expansion, i.e....
The atomic properties are important to describe of the dynamics in atoms for the two-electron ato...
Techniques for applying ab-initio calculations to the is of atomic spectra are investigated, along w...