Chlorine¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
7 |
10 |
7 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-2750.713 |
|
2s |
2 |
-252.661 |
|
2p |
6 |
-191.632 |
|
3s |
2 |
-20.688 |
1.50 |
3p |
5 |
-8.595 |
1.50 |
s |
0 |
6.523 |
1.50 |
p |
0 |
18.617 |
1.50 |
d |
0 |
0.000 |
1.50 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Cl 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 |
0.0016 |
0.18 |
0.0021 |
0.20 |
0.0041 |