Department of Physics and Astronomy: Publications and Other Research
Date of this Version
July 1966
Abstract
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 Physics
Comments
Published by American Institute of Physics. J. Chemical Physics 45, 364 (1966). ©1966 American Institute of Physics. Permission to use. http://jcp.aip.org/.