COMPACT REPRESENTATION OF THE MOLECULAR-ORBITALS OF HETERONUCLEAR MOLECULES - A TEST ON HEH+

We explore the continuous character of the generator-coordinate Hartre e-Fock (HF) method in order to obtain a compact representation of orbi tals of heteronuclear molecules analogous to those we have for homonuc lear molecules. We find that the expansion coefficients of the primiti ve GTOs centered in one nucleus may be obtained from the corresponding coefficients at the other nucleus, by multiplying the latter by a pre viously suggested factor. We apply this approach to a HF s-type GTO ca lculation on HeH+ with interesting results.