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Energy Weighted Maximum Overlap (EWMO)

  • Jan Linderberg
  • Yngve Öhrn
  • Poul W. Thulstrup

Abstract

Löwdin emphasized the importance of the correct treatment of overlap between atomic functions in molecular and solid-state theoryl). He pioneered the rigorous handling of overlap in the famous calculations on ionic crystals2) and in molecular theory3). His name ig today attached to a symmetrical orthogonalization procedure1), and he has formulated and discussed the general problem of orthogonalization of a basis4,5). We find it appropriate to dedicate to him the following account of a very simple calculational method for molecular electronic structure determinations, particularly one electron spectra and properties, based on interatomic overlap.

Keywords

Electron Spin Resonance Spin Orbital Formal Charge Spectral Density Function Molecular Orbital Energy 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1976

Authors and Affiliations

  • Jan Linderberg
    • 1
  • Yngve Öhrn
    • 2
  • Poul W. Thulstrup
    • 1
  1. 1.Department of ChemistryAarhus UniversityAarhus CDenmark
  2. 2.Department of ChemistryUniversity of FloridaGainesvilleUSA

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