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 (red line) and atomization energy (green 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.

../_images/Sc.default.png

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