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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 65, 1988 - Issue 6
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Original Articles

Pseudopotentials for main group elements (IIIa through VIIa)

G. Igel-Mann Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 7000, Stuttgart 80, F.R. Germany
,
H. Stoll Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 7000, Stuttgart 80, F.R. Germany
&
H. Preuss Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 7000, Stuttgart 80, F.R. Germany
Pages 1321-1328 | Received 08 Apr 1988, Accepted 10 Aug 1988, Published online: 22 Aug 2006
 
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Abstract

Semiempirical pseudopotentials including core-polarization potentials have been generated for main group elements IIIa through VIIa, with main quantum numbers n ⩽ 5. Test calculations with these pseudopotentials have been performed for atomic ionization energies.

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