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Caculating SAB overlap of two Kohn-Sham determinants

  1. Sep 4, 2014 #1

    I would like to implement SAB=<psiA|psiB>which is the overlap of two Kohn-Sham determinants (psiA and psiB are two matrices containing each the molecular orbitals coefficients). Can anybody help me with this calculation? For case of SAA and SBB it is required to get the value 1 (perfect overlap for the same matrix...which is actually the probability of finding the electron somewhere),

    Thank you!
  2. jcsd
  3. Sep 16, 2014 #2
    I'm sorry you are not finding help at the moment. Is there any additional information you can share with us?
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