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Quantum-chemical
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Total electronic energy of the molecule

Definition:

Eel= 2Tr(RF) - Tr(RG)

R - first order density matrix

F - matrix representation of the Hartree-Fock operator

G - matrix representation of the electron repulsion energy

Reference:

  1. I. G. Csizmadia, Theory and Practice of MO Calculations on Organic Molecules, Elsevier, Amsterdam, 1976

 

 
       
       
   
 
   
University of Florida 2001.
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