Review of Self-consistent-field Theory with Shell-averaged Integrals

Symmetry-and spin-restricted self-consistent-eld (SCF) theory by the basis-function expansion technique was rst developed and implemented by C. C. J. Roothaan and coworkers at the University of Chicago 1{3]. They applied the theory principally to atoms 3, 4] and linear molecules 5{7] using Slater-orbital expansions. Applications to nonlinear molecules becamevery extensive once eeective Gaussian-orbital integral programs 8, 9] and contraction techniques 10,11] were developed. The purpose of this review is to summarize this basic SCF theory in the form and extent used in SCFPQ 12], the SCF program module in the COLUMBUS suite of quantum chemistry programs 13].