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Numerical test of SAC-CI methods for calculating vertical ionization energies

  • H. H. Corzo
  • Jared M. Krosser
  • Annia Galano
  • J. V. OrtizEmail author
Regular Article
Part of the following topical collections:
  1. Festschrift in honour of A. Vela

Abstract

Valence, vertical ionization energies of a representative set of closed-shell molecules were calculated with the symmetry-adapted-cluster, configuration-interaction (SAC-CI) method using ten basis sets for its level 1 and level 2 operator inclusion criteria, whereas for its more stringent level 3 scheme, 15 basis sets were used. SAC-CI level 3 is capable of producing mean unsigned errors of approximately 0.2 eV with quadruple \(\zeta\) correlation-consistent basis sets. Fortuitously better results may be obtained when smaller basis sets are used. Anomalous behavior with respect to the basis set size may occur when the level 1 and level 2 options are employed.

Keywords

SAC-CI Ionization energies Vertical detachment energy 

Notes

Acknowledgments

The National Science Foundation supported this research through grant CHE-1565760 to Auburn University.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • H. H. Corzo
    • 1
  • Jared M. Krosser
    • 1
  • Annia Galano
    • 2
  • J. V. Ortiz
    • 1
    Email author
  1. 1.Department of Chemistry and BiochemistryAuburn UniversityAuburnUSA
  2. 2.Departamento de QuímicaUniversidad Autónoma Metropolitana—IztapalapaMexicoMexico

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