The reconciliation of FSGO and SCF methods, and evaluation of the Hartree—Fock energy limit by using entirely the FSGO method

Abstract

In this paper, an attempt is made to reconcile Floating Spherical Gaussian Orbital (FSGO) and Self Consistent Field (SCF) methods in such a way as to obtain identical results by both methods when identical conditions are used. It will be shown that it is possible to obtain very accurate results by using entirely the FSGO method with a much simpler basis set than that used in SCF. This has been demonstrated by applying FSGO to LiH. The total energy obtained by FSGO is −7.986735 Da compared to the best SCF result of −7.987315 Da. This research also shows that using only spherical gaussian functions in calculations can give almost the same results and accuracy as those obtained by applying orbital functions with high angular momentum or polarization function.