D. Andrae et al., COMPARISON OF THE WIDELY USED HF PSEUDO-POTENTIALS - MH- COMMENT( (M=FE, RU, OS) ), Chemical physics letters, 220(3-5), 1994, pp. 341-344
It is shown through calculations of the ionization energies of the Fe
and Ru atoms that errors attributed to pseudo-potential defects in a r
ecent paper by Leininger et al. [Chem. Phys. Letters 205 (1993) 301] a
re due, instead, to shortcomings of their valence-interaction treatmen
t.