QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: fan0221 on October 3, 2011, 11:38
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Hello,
Is there anyone can tell me the meaning of Number of electrons in the Molecular Energy Spectrum Report?
I am confused about it, because it doesn't eqauls to the sum of electrons of the molecule i calculated(124.15938
).
+------------------------------------------------------------------------------+
| Molecular Energy Spectrum Report |
| ---------------------------------------------------------------------------- |
| Fermi level = -6.100152e-02 |
| Number of electrons = 125.996538 |
| Unit = eV |
| Eigenenergies given relative to the Fermi Level |
+------------------------------------------------------------------------------+
S 6.10011
C 4.19164
N 4.76684
N 4.76683
C 4.08191
C 4.08193
H 1.03929
H 1.03928
C 3.92328
C 4.29892
N 4.76544
N 4.76543
C 4.08707
C 4.08705
H 1.04327
H 1.04326
C 3.91863
C 4.29811
N 4.76397
N 4.76395
C 4.08949
C 4.08948
H 1.04485
H 1.04484
C 3.91882
C 4.30500
N 4.76203
N 4.76201
C 4.09522
C 4.09523
H 1.04164
H 1.04163
C 3.85303
S 6.18990
Total 124.15938
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The first one (125.996538 ) for the total number of electrons is counted by the occupation number of molecular levels. It is not an integer because maybe the Fermi-Dirac distribution function with a larger value for the parameter of electron temperature is used in the determination of electron occupation.
The second one (124.15938) for the total number of electrons may be estimated from the Mulliken charge population analysis.
The existence of a discrepancy between them is reasonable.
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Thank you