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