Xenon¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
8 |
46 |
8 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-34322.891 |
|
2s |
2 |
-5343.955 |
|
2p |
6 |
-4800.288 |
|
3s |
2 |
-1093.126 |
|
3p |
6 |
-916.815 |
|
3d |
10 |
-653.650 |
|
4s |
2 |
-197.232 |
|
4p |
6 |
-141.293 |
|
4d |
10 |
-59.392 |
|
5s |
2 |
-19.711 |
2.27 |
5p |
6 |
-8.237 |
2.40 |
s |
0 |
7.500 |
2.27 |
p |
0 |
18.975 |
2.40 |
d |
0 |
0.000 |
2.24 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Xe 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 |
0.0041 |
0.18 |
0.0021 |
0.20 |
0.0020 |