Multiconfiguration electron density function for the ATSP2K-package Vrije Universiteit Brussel
Alex Borgoo, O. Scharf, G. Gaigalas
Abstract A new atsp2K module is presented for evaluating the electron density function of any multiconfiguration Hartree–Fock or configuration interaction wave function in the non-relativistic or relativistic Breit–Pauli approximation. It is first stressed that the density function is not a priori spherically symmetric in the general open shell case. Ways of building it as a spherical symmetric function are discussed, from which the radial electron density function emerges. This function is written in... Title of program: DENSITY Catalogue Id: AEFR_v1_0 Nature of problem This program ...