Abstract
Nonrelativistic and quasirelativistic ab-initio pseudopotentials representing the Ne-like X(Z−10)+ cores (X=Sc–Zn) of the first row transition metals and optimized (8s7p6d1f )/[6s5p3d1f ]-GTO valence basis sets for use in molecular calculations have been generated. Excitation and ionization energies of the low lying states of Sc through Zn from numerical HF- as well as SCF- and CI(SD)-pseudopotential calculations using the derived basis sets differ by less than 0.1 eV from corresponding all-electron results.
Keywords
PseudopotentialAtomic physicsExcitationValence (chemistry)Ab initioIonizationChemistryAb initio quantum chemistry methodsBasis setIonization energyValence electronPhysicsElectronIonMoleculeDensity functional theoryComputational chemistryQuantum mechanics
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Publication Info
- Year
- 1987
- Type
- article
- Volume
- 86
- Issue
- 2
- Pages
- 866-872
- Citations
- 3403
- Access
- Closed
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Cite This
Michael Dolg,
Ulrich Wedig,
Hermann Stoll
et al.
(1987).
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
, 86
(2)
, 866-872.
https://doi.org/10.1063/1.452288
Identifiers
- DOI
- 10.1063/1.452288