Oxygen¶
Datasets:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
6 |
2 |
6 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
1s |
2 |
-514.668 |
|
2s |
2 |
-23.961 |
1.30 |
2p |
4 |
-9.029 |
1.13 |
s |
0 |
3.251 |
1.30 |
p |
0 |
18.182 |
1.13 |
d |
0 |
0.000 |
1.17 |
The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a O 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 |
0.0007 |
0.18 |
0.0027 |
0.20 |
0.0047 |