An MCHF atomic-structure package for large-scale calculations

For transition probabilities the orbitals of the initial and final state need not be orthogonal. A bi-orthogonal ... Title of program: ATSP2K Catalogue Id: ADLY_v2_0 Nature of problem This program determines energy levels and associated wave functions for states of atoms and ions in the MCHF (LS) or Breit-Pauli (LSJ) approximation.

Given the wave function, various atomic properties can be computed such as electric (Ek) and magnetic (Mk) multipole radiative transition probabilities (k max =10) between LS or LSJ states, isotope shift constants, hyperfine parameters, and gJ factors. Versions of this program held in the CPC repository in Mendeley Data ADLY_v1_0; ATSP_MCHF version 1.00; 10.1016/S0010-4655(00)00009-6 ADLY_v2_0; ATSP2K; 10.1016/j.cpc.2007.01.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)