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Resonance energy between given two atomic species

Definition:

A – given atomic species

B – another atomic species

P  - density matrix elements over atomic basis { }

  - resonance integrals on atomic basis {}

Reference:

  1. E. Clementi, Computational Aspects of Large Chemical Systems, Springer Verlag, New York, 1980.

 

 
       
       
   
 
   
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