Scandium
Datasets:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
11 |
10 |
11 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
1s |
2 |
-4396.299 |
|
2s |
2 |
-474.261 |
|
2p |
6 |
-388.267 |
|
3s |
2 |
-55.031 |
2.32 |
4s |
2 |
-4.183 |
2.32 |
3p |
6 |
-33.625 |
2.42 |
4p |
0 |
-1.467 |
2.42 |
3d |
1 |
-3.233 |
2.26 |
d |
0 |
23.979 |
2.26 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Sc 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 |
0.0002 |
0.18 |
0.0003 |
0.20 |
0.0005 |