DOI: 10.1063/1.452288. Energy-adjusted a b i n i t i o pseudopotentials for the first row transition elements

Energy-adjusted a b i n i t i o pseudopotentials for the first row transition elements

10.1063/1.452288

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Dolg, M., Wedig, U., Stoll, H., & Preuss, H. (1987). Energy-adjusted a bâi n i t i o pseudopotentials for the first row transition elements. The Journal of Chemical Physics, 86(2), 866â872.

Authors 4

M. Dolg (first)
U. Wedig (additional)
H. Stoll (additional)
H. Preuss (additional)

References 25 Referenced 3,205

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{'key': '2024021004181858500_r3'}
10.1146/annurev.pc.35.100184.002041 / Annu. Rev. Phys. Chem. (1984)
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10.1063/1.450689 / J. Chem. Phys. (1986)
{'key': '2024021004181858500_r8'}
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:38 a.m.)
Indexed	14 hours, 14 minutes ago (Sept. 4, 2025, 9:18 a.m.)
Issued	38 years, 7 months ago (Jan. 15, 1987)
Published	38 years, 7 months ago (Jan. 15, 1987)
Published Print	38 years, 7 months ago (Jan. 15, 1987)

Funders 0

None

BibTeX

@article{Dolg_1987, title={Energy-adjusted a b i n i t i o pseudopotentials for the first row transition elements}, volume={86}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.452288}, DOI={10.1063/1.452288}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Dolg, M. and Wedig, U. and Stoll, H. and Preuss, H.}, year={1987}, month=jan, pages={866–872} }

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