Radon¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
8 |
78 |
8 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-98110.335 |
|
2s |
2 |
-17880.609 |
|
2p |
6 |
-15228.587 |
|
3s |
2 |
-4386.550 |
|
3p |
6 |
-3632.653 |
|
3d |
10 |
-2892.661 |
|
4s |
2 |
-1045.363 |
|
4p |
6 |
-797.348 |
|
4d |
10 |
-519.526 |
|
5s |
2 |
-200.525 |
|
5p |
6 |
-127.872 |
|
4f |
14 |
-216.800 |
|
5d |
10 |
-46.315 |
|
6s |
2 |
-21.707 |
2.30 |
6p |
6 |
-7.726 |
2.29 |
s |
0 |
5.505 |
2.30 |
p |
0 |
19.485 |
2.29 |
d |
0 |
0.000 |
2.31 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Rn 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 |
0.0031 |
0.18 |
0.0061 |
0.20 |
0.0083 |