Title: Prediction of many-electron wavefunctions using atomic potentials,
Abstract: For a given many-electron molecule, it is possible to define a corresponding
one-electron Schrödinger equation, using potentials derived from simple
atomic densities, whose solution predicts fairly accurate molecular orbitals
for single- and multi-determinant wavefunctions for the molecule. The energy is
not predicted and must be evaluated by calculating Coulomb and exchange
interactions over the predicted orbitals. Potentials are found by minimizing
the energy of predicted wavefunctions. There exist slightly less accurate
average potentials for first-row atoms that can be used without modification in
different molecules. For a test set of molecules representing different bonding
environments, these average potentials give wavefunctions with energies that
deviate from exact self-consistent field or configuration interaction energies
by less than 0.08 eV and 0.03 eV per bond or valence electron pair,
respectively.