Gaussian Lobe Function Expansions of Hartreendash;Fock Solutions for the Secondhyphen;Row Atoms

摘要

Gaussian expansions of groundhyphen;state Hartreendash;Fock wavefunctions for the atoms sodium through argon are reported. The functions presented are designed primarily for use in molecular computations and consist only of functions of the formexplpar;minus;thinsp;ar2rpar;; angular properties of realporbitals are achieved by displacement of basis functions along coordinate axes. Variable exponents and coefficients are determined by maximization of the overlap of Gaussian orbitals with exponential Hartreendash;Fock expansions followed by selfhyphen;consistenthyphen;field minimization of atomic energies.