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A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu
Chemical Physics Letters · 1993 · Vol. 208(1-2) · pp. 111–114
Andreas W. Ehlers(Philipps University of Marburg)Marlis Böhme(Philipps University of Marburg)Stefan Dapprich(Philipps University of Marburg)Alberto Gobbi(Philipps University of Marburg)A. Höllwarth(Philipps University of Marburg)Volker Jonas(Philipps University of Marburg)Klaus Köhler(Philipps University of Marburg)Ralf Stegmann(Philipps University of Marburg)Achim Veldkamp(Philipps University of Marburg)Gernot Frenking✉(Philipps University of Marburg)
Advanced Chemical Physics StudiesChemical Thermodynamics and Molecular StructureRare-earth and actinide compoundsTransition metalPolarization (electrochemistry)Basis setElectronic structureChemistryAtomic physicsPhysicsMaterials scienceComputational chemistryPhysical chemistry
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References
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
The Journal of Chemical Physics · 1985 · 15,360 citations
Energy-adjusted <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> pseudopotentials for the first row transition elements
The Journal of Chemical Physics · 1987 · 3,467 citations
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
The Journal of Chemical Physics · 1985 · 9,961 citations
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
The Journal of Chemical Physics · 1985 · 13,562 citations
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