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Energiekomponenten

Im Output-File gibt es folgenden Abschnitt: hier für H-Atom 6-311G p3 diffs

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

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -0.4998179156   (Gesamtenergie der Elektron-Kern_WW)
TWO ELECTRON ENERGY = 0.0000000000    (Gesamtenergie der Elektron-Elektron-
                                       Wechselwirkung)

NUCLEAR REPULSION ENERGY = 0.0000000000  (Kern-Kern-Wechselwirkung)
------------------
TOTAL ENERGY = -0.4998179156

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -0.9991812151
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -0.9991812151
TOTAL KINETIC ENERGY = 0.4993632995
VIRIAL RATIO (V/T) = 2.0009103916
 

hier für H42+
-----------------
ENERGY COMPONENTS
-----------------

WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -3.7307542637   (Gesamtenergie der Elektron-Kern_WW)
TWO ELECTRON ENERGY =  0.5348310029   (Gesamtenergie der Elektron-Elektron-
                                       Wechselwirkung)

NUCLEAR REPULSION ENERGY = 2.2931014134   (Kern-Kern-Wechselwirkung)
------------------
TOTAL ENERGY = -0.9028218474

ELECTRON-ELECTRON POTENTIAL ENERGY = 0.5348310029
NUCLEUS-ELECTRON POTENTIAL ENERGY  = -4.7330300452
NUCLEUS-NUCLEUS POTENTIAL ENERGY   = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -1.9050976290
TOTAL KINETIC ENERGY   = 1.0022757815
VIRIAL RATIO (V/T)     = 1.9007718874
 

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