Cadmium¶
Datasets:
name | valence electrons | frozen core electrons |
---|---|---|
default | 12 | 36 |
12 valence electrons¶
Radial cutoffs and eigenvalues:
id | occ | eig [eV] | cutoff [Bohr] |
---|---|---|---|
1s | 2 | -26497.328 | |
2s | 2 | -3935.096 | |
2p | 6 | -3533.729 | |
3s | 2 | -733.437 | |
3p | 6 | -601.329 | |
3d | 10 | -393.662 | |
4s | 2 | -105.821 | |
4p | 6 | -66.982 | |
5s | 2 | -5.655 | 2.25 |
5p | 0 | -1.186 | 2.32 |
4d | 10 | -11.739 | 2.20 |
s | 0 | 21.556 | 2.25 |
p | 0 | 26.026 | 2.32 |
d | 0 | 15.473 | 2.20 |
The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Cd 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 | 0.0009 |
0.18 | 0.0005 |
0.20 | 0.0014 |