Computation and analysis of the full configuration interaction wave function of some simple systems

A recently developed Full Configuration Interaction method is discussed and used to compute wave functions for N2 and H8 on an IBMRISC 6000 workstation. As a further application of the formalism a cluster and natural orbital analysis of the wave functions is performed for the N2 molecule at various internuclear distances and for the H8 model. © 1993 John Wiley & Sons, Inc.