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Perturbation corrections to Koopmans' theorem. IV. Energy-shifted perturbation theory (1977)

Chong, Delano P. ; Takahata, Yuuzi

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 12 (1977), S. 549-559

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Energy-shifted perturbation theory is studied in connection with corrections to Koopmans' theorem. The first three vertical Ionization potentials of N2, C2H2, and HCN are computed with basis sets of double-zeta Gaussian-type orbitals and double-zeta GTO plus polarization functions. The average absolute deviation of calculation ionization potentials from the observed values is found to be 0.4 eV, whether one uses Brillouin-Wigner or Rayleigh-Schrödinger perturbation theory.

Zusätzliches Material: 6 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560120313

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