I wonder if there is the possibility in Psi4 to project the calculated orbitals onto different types of atoms. As an example, lets say I have a Si-cluster passivated with H, and I want to get the “density of states” of Si and H, to see which orbitals are occupied by Si and H.
By using the option—print_MOs true
You can actually derive the occupation(If this is what you are referring by “density of states”),
for example for molecule TiCl:
Seek the keyword—Primary Basis—in the output file,
you can find this section:
-Contraction Scheme:
Atom Type All Primitives // Shells:
So from this you know there are going to be 11+10 s functions, 103+93 p functions, and so on…
Now look for keyword— Molecular Orbitals —, if you are applying symmetry, say in this case C2v symmetry, you’ll find the occupation in each irrep.
Let’s look at the first A1 occupation:
1 0.9573111
2 -0.2655657
3 -0.0510216
4 0.0750885
5 -0.0198288
6 0.0220959
7 -0.0047464
8 -0.0836229
9 -0.0044204
10 0.0877112
11 0.0002578
12 -0.0000235
13 0.0000000
14 0.0000000
15 -0.0011329
16 0.0000000
17 0.0000000
18 0.0163131
19 0.0000000
20 0.0000000
21 -0.0178866
22 0.0000000
23 0.0000000
24 0.0015530
25 0.0000000
26 0.0000000
27 0.0004784
28 0.0000000
29 0.0000000
30 -0.0033901
31 0.0000000
32 0.0000000
33 -0.0000364
34 0.0000000
35 0.0000000
36 0.0001414
37 0.0000000
38 0.0000000
39 0.0000811
40 0.0000000
41 0.0000000
42 -0.0009499
43 0.0000000
44 0.0000000
45 -0.0000017
46 0.0000000
47 -0.0020600
48 0.0000000
49 0.0000000
50 -0.0000119
51 0.0000000
52 0.0006520
53 0.0000000
54 0.0000000
55 -0.0000036
56 0.0000000
57 0.0002630
58 0.0000000
59 0.0000000
60 -0.0000086
61 0.0000000
62 0.0000326
63 0.0000000
64 0.0000000
65 0.0000086
66 0.0000000
67 0.0002679
68 0.0000000
69 0.0000000
70 -0.0000153
71 0.0000000
72 -0.0004559
73 0.0000000
74 0.0000000
75 -0.0000011
76 0.0000000
77 0.0000107
78 0.0000000
79 0.0000000
80 -0.0000021
81 0.0000000
82 0.0000149
83 0.0000000
84 0.0000000
85 -0.0000015
86 0.0000000
87 0.0000000
88 0.0000000
89 -0.0000536
90 0.0000000
91 0.0000000
…
So you know Ti atom comes first so the first 11 functions are the s functions of Ti, the following 30 functions are the p functions of Ti, the following 40 functions are the d functions for Ti and so on.
The Cl occupation starts with the end of the Ti functions which is 185 and start of first Cl s function which is 186: