cebeconf/example_Mulliken_ethane_UFF_pbe_cc-pVDZ.txt at main · moldis-group/cebeconf · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
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       -269.36573   2.0000000     0.40690     0.40697     0.00001    -0.00008
        2       -269.36354   2.0000000     0.59324     0.59293     0.00031     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       -269.36573   2.0000000     0.59310     0.59321    -0.00005    -0.00006
        2       -269.36354   2.0000000     0.40705     0.40669     0.00037    -0.00001
        .          ..           ..           ..            ..       ..            ..
        .          ..           ..           ..            ..       ..            ..

""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

The energy are assigned based on the maximum value in "total" . For example:

For Atom number 1, the highest total is 0.59324 and it corresponds to eigenvalue -269.36354, so
atom number 1 has energy -269.36354.

Similarly, for Atom number 2, the highest total is 0.59310 and it corresponds to eigenvalue
  -269.36573, so atom number 2 has energy -269.36573.