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Energy-adjusted ab initio pseudopotentials for the first row transition elements (1987)

Dolg, M. ; Wedig, U. ; Stoll, H. ; [et al.]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 86 (1987), S. 866-872

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.452288

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