Theoretical methods

  • Christopher J. Stein
Part of the BestMasters book series (BEST)


An accurate description of the electronic structure of a molecule needs to take into account the correlation energy, which is defined as the difference between the exact energy and the Hartree-Fock (HF) energy. The choice of the method applied to calculate the correlation energy depends on the nature of the correlation.


Active Space Correlation Energy Spectroscopic Parameter Couple Cluster Excitation Operator 
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Copyright information

© Springer Fachmedien Wiesbaden 2016

Authors and Affiliations

  • Christopher J. Stein
    • 1
  1. 1.ZurichSwitzerland

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