Iodine¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
7 |
46 |
7 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-32939.010 |
|
2s |
2 |
-5091.243 |
|
2p |
6 |
-4574.303 |
|
3s |
2 |
-1027.631 |
|
3p |
6 |
-859.443 |
|
3d |
10 |
-606.009 |
|
4s |
2 |
-180.397 |
|
4p |
6 |
-127.592 |
|
4d |
10 |
-50.286 |
|
5s |
2 |
-17.382 |
2.20 |
5p |
5 |
-7.088 |
2.20 |
s |
0 |
9.829 |
2.20 |
p |
0 |
20.123 |
2.20 |
d |
0 |
0.000 |
2.20 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a I dimer relative to completely converged numbers (plane-wave calculation at 1500 eV). Also shown are finite-difference and LCAO (dzp) calculations at gridspacings 0.143 Å, 0.167 Å and 0.200 Å.
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy error [eV] |
|---|---|
0.16 |
0.0015 |
0.18 |
0.0021 |
0.20 |
0.0005 |