Oxygen

Datasets:

name valence electrons frozen core electrons
default 6 2

6 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -514.668  
2s 2 -23.961 1.30
2p 4 -9.029 1.13
s 0 3.251 1.30
p 0 18.182 1.13
d 0 0.000 1.17

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a O 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/O.default.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0007
0.18 0.0027
0.20 0.0047