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Boris Petrov
petrov2500@gmail.com

When I run hessian calculations, I sometimes get something like this in the output file...

                    -----------------------------------
                    properties for the R-B3LYP1 density
                    -----------------------------------

        -----------------
        ENERGY COMPONENTS
        -----------------

       WAVEFUNCTION NORMALIZATION =       1.0000000000

              ONE ELECTRON ENERGY =     -79.8273016685
              TWO ELECTRON ENERGY =      25.8657395683
         NUCLEAR REPULSION ENERGY =      13.4265607455      
                                    ------------------
                     TOTAL ENERGY =     -40.5350013547
                                 
ELECTRON-ELECTRON POTENTIAL ENERGY =      25.8657395683
NUCLEUS-ELECTRON POTENTIAL ENERGY =    -120.0840992784
 NUCLEUS-NUCLEUS POTENTIAL ENERGY =      13.4265607455
                                    ------------------
           TOTAL POTENTIAL ENERGY =     -80.7917989646
             TOTAL KINETIC ENERGY =      40.2567976098
               VIRIAL RATIO (V/T) =       2.0069107272



...and then a bunch of messages like this below where the energy is given and is different every time. What energy reading is the best value of the electronic energy? Why is more then one energy value calculated (note that no geometry optimization is being performed)?

        -----------------
        DENSITY CONVERGED
        -----------------
   TIME TO FORM FOCK OPERATORS=       1.1 SECONDS (       0.2 SEC/ITER)
   OF THE ABOVE TIME, DFT PART=       1.0 SECONDS (       0.2 SEC/ITER)
   TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

FINAL ENERGY IS      -40.5349945251 AFTER   6 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY IS       -5.5934506694
INTEGRATED TOTAL ELECTRON NUMBER  IS       10.0000000470

...... END OF DFT CALCULATION ......

Thanks