A direct test of the validity of the use of pseudopotentials in molecules
L. R. Kahn, William A. Goddard III
1968Chem. Phys. Lett., 2(8), 667-67058cited
Abstract
Unique and Hermitean pseudopotentials taken directly from ab initio calculations on Li atom have been applied to calculations on LiH and Li2. These results have been compared with the full electron ab initio solutions on LiH and Li2 in the first such direct test of the validity of the use of pseudopotentials in molecules and solids.
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Kahn, L. R. & III, W. A. G. (1968). A direct test of the validity of the use of pseudopotentials in molecules. *Chem. Phys. Lett.*, *2*(8), 667-670. https://doi.org/10.1016/0009-2614(63)80049-4