J. Delhalle et J. Cizek, NOTE ON THE VARIATION STEP IN THE ITERATION-VARIATION APPROACH - ILLUSTRATION ON THE HYDROGEN-ATOM, International journal of quantum chemistry, 56(1), 1995, pp. 9-17
An analysis of the analytical properties of the first iterate of the i
teration-variation approach applied to small Gaussian expansions is re
ported in the case of the hydrogen atom. The first iterates embody imp
ortant qualitative improvements such as a cusp near the origin and bet
ter asymptotic decay at large values of r. Actual values, of the prope
rties depend on the quality of the initial functions in such a way tha
t for very small Gaussian expansions the variation step is necessary.
(C) 1995 John Wiley and Sons, Inc.