LOCAL-SCALING TRANSFORMATION IN THE EFFECTIVE-CORE APPROXIMATION FOR AN OPEN-SHELL ATOM

We apply the local-scaling transformation (LST) method to core-valence split, model wavefunctions (CVS-MWF) for open-shell atoms described b y the LS coupling scheme. We derive an explicit form for the total ene rgy in terms of single-particle repulsion and exchange functionals of the LST scalar function f(r), and write the corresponding Euler-La,ora nge integrodifferential equation, which involves derivatives of f(r) u p to the fourth order. Solving numerically this equation would yield t he density rho(LS)(r) and energy E-LS within the orbit described by th e CVS-MWF. A formal illustration is given with the lithium atom. (C) 1 998 Published by Elsevier Science B.V. All rights reserved.