Relativistic and non-relativistic configuration interaction calculations for atoms having a closed core and two valence spin-orbitals

Published: 01-01-1970| Version 1 | DOI: 10.17632/nh4gk75zfd.1
Donald R. Beck,
Richard N. Zare


Title of program: SOCKITTOME 1 Catalogue Id: AAKA_v1_0 Nature of problem The problem is to obtain wavefunctions for bound atomic levels which permit accurate calculation of energies and transition probabilities. The low-Z Pauli approximation, which is correct to orders Z^3alpha^2 and Z^4alpha^2 in the energy (the non-relativistic energy is of order Z^2) is used to approximate the atomic Hamiltonian. The anti-Hermitian part of those operators characteristic of the Dirac theory is dropped. Versions of this program held in the CPC repository in Mendeley Data AAKA_v1_0; SOCKITTOME 1; 10.1016/0010-4655(69)90005-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)