Self-Consistent-Field Calculation of the Energy of HeH \u3csup\u3e+\u3c/sup\u3e

The use of the exact solutions of the one-electron—two-nucleus problem as a basis set of functions for SCF calculations is investigated for the HeH + ion. The calculations are made with both scaled and non-scaled functions. The best energy obtained here is –3.345 a.u. at an internuclear distance of 1.40 a.u. The conclusion is that these functions form an only moderately good basis set for such calculations. Their conditioning to the problem can only partially overcome their lack of completeness when continuum states are omitted. ©1966 American Institute of Physic