Krypton¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
8 |
28 |
8 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-14147.604 |
|
2s |
2 |
-1863.471 |
|
2p |
6 |
-1648.556 |
|
3s |
2 |
-263.816 |
|
3p |
6 |
-195.208 |
|
3d |
10 |
-81.404 |
|
4s |
2 |
-23.032 |
2.20 |
4p |
6 |
-9.248 |
2.20 |
s |
0 |
4.180 |
2.20 |
p |
0 |
17.963 |
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 Kr 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 |
0.0021 |
0.18 |
0.0030 |
0.20 |
0.0023 |