An information-entropic study of correlated densities of the water molecule

The Shannon entropy of the water molecule was calculated at different corre lation levels including full configuration interaction (CI) for the D95 bas is set. The results show that an analysis of both the position and momentum space entropy yields insights into the characteristics of different correl ated methods from the density perspective and provides an alternative way o f interpreting the wave function. Various changes in the electronic densiti es intrinsic to these correlation methods are also related to concepts with in the information entropy framework. (C) 1998 American Institute of Physic s. [S0021-9606(98)31248-9].