Dear all,
I calculated the oxygen single atom with an orbital property and got the result as below.
------------------------------------------------------------------------
HOMO is orbital number 7
LUMO is orbital number 8
state eigenvalue occupation
(au) (ev)
1 + 1 a -18.894014 -514.133 1.000
2 - 1 a -18.847592 -512.869 1.000
3 + 2 a -0.919467 -25.020 1.000
4 - 2 a -0.800714 -21.789 1.000
5 + 3 a -0.370304 -10.077 1.000
6 + 4 a -0.370304 -10.077 1.000
7 + 5 a -0.370304 -10.077 1.000
8 - 3 a -0.258610 -7.037 0.333
9 - 4 a -0.258610 -7.037 0.333
10 - 5 a -0.258610 -7.037 0.333
11 + 6 a 0.181044 4.926 0.000
12 - 6 a 0.211548 5.757 0.000
13 + 7 a 0.269541 7.335 0.000
14 + 8 a 0.269541 7.335 0.000
15 + 9 a 0.269541 7.335 0.000
16 - 7 a 0.301360 8.200 0.000
17 - 8 a 0.301360 8.200 0.000
18 - 9 a 0.301360 8.200 0.000
19 + 10 a 0.422352 11.493 0.000
20 + 11 a 0.422352 11.493 0.000
21 + 12 a 0.422352 11.493 0.000
22 + 13 a 0.422352 11.493 0.000
23 + 14 a 0.422352 11.493 0.000
24 - 10 a 0.446779 12.157 0.000
25 - 11 a 0.446779 12.157 0.000
26 - 12 a 0.446779 12.157 0.000
27 - 13 a 0.446779 12.157 0.000
28 - 14 a 0.446779 12.157 0.000
29 + 15 a 1.341112 36.494 0.000
30 + 16 a 1.341112 36.494 0.000
31 + 17 a 1.341112 36.494 0.000
32 - 15 a 1.419198 38.618 0.000
33 - 16 a 1.419198 38.618 0.000
34 - 17 a 1.419198 38.618 0.000
35 + 18 a 1.506108 40.983 0.000
36 - 18 a 1.583568 43.091 0.000
37 + 19 a 1.658729 45.136 0.000
38 + 20 a 1.658729 45.136 0.000
39 + 21 a 1.658729 45.136 0.000
40 + 22 a 1.658729 45.136 0.000
41 + 23 a 1.658729 45.136 0.000
42 - 19 a 1.745616 47.501 0.000
43 - 20 a 1.745616 47.501 0.000
44 - 21 a 1.745616 47.501 0.000
45 - 22 a 1.745616 47.501 0.000
46 - 23 a 1.745616 47.501 0.000
------------------------------------------------------------------------
In here, the occupancies of the orbital level 8 to 10 was 0.333.
Is this right that interpreting the result of this for the degeneracy of the P-orbital?
And secondly, is the result reliable?
Because the system that I use for the calculation was a single atom, but the result shows the Molecular Orbital.
I mean, in this situation is the orbital part of the result really indicating the orbital of the single oxygen atom(AO)?
Thanks in advance.
Best regards,
Rakhoon Choi
