COMPARISON OF THE WIDELY USED HF PSEUDO-POTENTIALS - MH- COMMENT( (M=FE, RU, OS) )

Authors
ANDRAE D DOLG M STOLL H ERMLER WC
Citation
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
Citations number
18
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
220
Issue
3-5
Year of publication
1994
Pages
341 - 344
Database
ISI
SICI code
0009-2614(1994)220:3-5<341:COTWUH>2.0.ZU;2-X
Abstract
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.