Hybridization effects in localized wave functions

Local wave functions are most conveniently constructed in the basis set of hybridized atomic orbitals (HYOs). The HYOs are defined by chemical intuiti on or by a more-or-less arbitrary procedure. We discuss the possibilities o f extracting HYOs from a set of pre-determined LMOs and investigate the hyb ridization effects on the accuracy of fully localized wave functions and th e associated energies. (C) 1998 Elsevier Science B.V. All rights reserved.