Chlorine

Datasets:

name valence electrons frozen core electrons
default 7 10

7 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -2750.713  
2s 2 -252.661  
2p 6 -191.632  
3s 2 -20.688 1.50
3p 5 -8.595 1.50
s 0 6.523 1.50
p 0 18.617 1.50
d 0 0.000 1.50

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0016
0.18 0.0021
0.20 0.0041