Minimum basis self-consistent group function calculations

Abstract

The interpretation of complicated wave functions in a way which is illuminating and suggestive to a chemist requires concepts such as localized pairs of electrons. This is realized by writing the wave function as an antisymmetrized product of localized two-electron functions. Thus, the separated-pair approximation appears to be of great value in discussing chemical problems, particularly in its most simple form which is characterized by the use of a minimum set of basis orbitals. Following a brief review of the self-consistent group function method (SCGF-method) and of the use of contracted gaussians within this approach, results of SCGF calculations are reported for methane, methyl fluoride, ethane, ethylene, acetylene and cyclopropane.