The rapid progress in electronic structure theory and computer technology during the last two decades has made possible the determination of accurate wave functions for small and medium size molecules. However, this is only the first step in solving problems of chemical interest as most application of quantum mechanics in chemistry deal with the computation of expectation values or density functions in terms of which the properties of sought are rationalized. This requirement is closely related with one of the major challenges of quantum chemistry: the development of practical procedures for the extraction of chemically interesting information from N-electron wavefunctions.

We have succeeded in generating a full package of programs that allow for the analysis of Configuration Interaction and Hartree-Fock molecular and atomic wavefunctions in terms of one- and two-electron density functions in coordinate space. Please refer to the Publications section for more information or drop us a note if you are interested in downloading the package.