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example_Mulliken_propane_UFF_pbe_cc-pVDZ.txt
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58 lines (34 loc) · 2.56 KB
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Output of Mulliken.out :
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
Atom number 1:
State eigenvalue occ.number total l=0 l=1 l=2
k point number: 1: ( 0.00000000 0.00000000 0.00000000 ); weight: 1.00000000
1 -269.48446 2.0000000 0.00079 0.00047 0.00039 -0.00007
2 -269.32170 2.0000000 0.57931 0.57926 0.00006 0.00000
3 -269.32100 2.0000000 0.42033 0.42034 -0.00001 0.00000
. .. .. .. .. .. ..
. .. .. .. .. .. ..
Atom number 2:
State eigenvalue occ.number total l=0 l=1 l=2
k point number: 1: ( 0.00000000 0.00000000 0.00000000 ); weight: 1.00000000
1 -269.48446 2.0000000 0.99854 0.99855 -0.00000 -0.00000
2 -269.32170 2.0000000 0.00046 0.00000 0.00054 -0.00008
3 -269.32100 2.0000000 0.00061 0.00056 0.00010 -0.00006
. .. .. .. .. .. ..
. .. .. .. .. .. ..
Atom number 3:
State eigenvalue occ.number total l=0 l=1 l=2
k point number: 1: ( 0.00000000 0.00000000 0.00000000 ); weight: 1.00000000
1 -269.48446 2.0000000 0.00079 0.00047 0.00039 -0.00007
2 -269.32170 2.0000000 0.42044 0.42038 0.00006 0.00000
3 -269.32100 2.0000000 0.57920 0.57922 -0.00001 0.00000
. .. .. .. .. .. ..
. .. .. .. .. .. ..
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
The energy are assigned based on the maximum value in "total" . For example:
For Atom number 1, the highest total is 0.57931 and it corresponds to eigenvalue -269.32170, so
atom number 1 has energy -269.32170.
Similarly, for Atom number 2, the highest total is 0.99854 and it corresponds to eigenvalue
-269.48446, so atom number 2 has energy -269.48446.
Similarly, for Atom number 3, the highest total is 0.57920 and it corresponds to eigenvalue
-269.32100, so atom number 3 has energy -269.32100.