Radon

Datasets:

name valence electrons frozen core electrons
default 8 78

8 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -98110.335  
2s 2 -17880.609  
2p 6 -15228.587  
3s 2 -4386.550  
3p 6 -3632.653  
3d 10 -2892.661  
4s 2 -1045.363  
4p 6 -797.348  
4d 10 -519.526  
5s 2 -200.525  
5p 6 -127.872  
4f 14 -216.800  
5d 10 -46.315  
6s 2 -21.707 2.30
6p 6 -7.726 2.29
s 0 5.505 2.30
p 0 19.485 2.29
d 0 0.000 2.31

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0031
0.18 0.0061
0.20 0.0083