Dear ccl users / all,
I am calculating partial density of
states of metal organic frame work (Fe-CHNO). I optimized the geometry followed
by I performed post processing computation with mentioned IOP and POP = full. I
am using B3LYP hybrid functional and Lanl2dz basis for Iron (Fe) metal and
additionally I used 6-31g(d) for C, H, N, and O atoms.
1) Can I
calculate density of states of degenerate d-orbitals (dxy, dyz, dzx,
dx2-y2, dz2) of Fe metal ?
2) While I am looking to output file
of Gaussian, I found Gross Orbital Population Analysis as following
:
Gross orbital
populations:
1
1 1 Fe
1S 0.39844
2
2S 2.00069
3
3S -0.03356 Is it
negative value also allowed ? If it allows what it signifies
?
4
4PX 2.00102
5
4PY 2.00054
6
4PZ 2.00070
7
5PX 0.10674
8
5PY 0.10490
9
5PZ 0.11135
10
6PX 0.03151
11
6PY 0.03558
12
6PZ 0.02988
13 7D 0
1.23721
14
7D+1 0.79602
15 7D-1
0.95566
16
7D+2 1.18725
17 7D-2
1.09136
18 8D
0 0.26848
19 8D+1
0.21761
20
8D-1 0.22989
21 8D+2
0.23887
22
8D-2 0.25389
Why there exist
22 orbitals for Iron (Fe) metal though it has 16 electrons from Lanl2dz
pseudopotential ? Is it due to Lanl2dz basis set which has 22 basis functions ?
How can I explain 7D0, 7D+1, 7D-1, 7D+2 and 7D-2. May I equate with
d orbitals ((dxy, dyz, dzx, dx2-y2, dz2) ?
Thanks in
advance
Regards
Subrahmanyam
--
Subrahmanyam.Sappati
C/o Dr. Prasenjit Ghosh
IISER PUNE
Pin code : 411
008
Phone : +91 94 03 59 35
18