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

✍ Scribed by Delano P. Chong; Yuuzi Takahata

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
532 KB
Volume
12
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Energy‐shifted perturbation theory is studied in connection with corrections to Koopmans' theorem. The first three vertical Ionization potentials of N~2~, C~2~H~2~, 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.

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