Thallium

Datasets:

name valence electrons frozen core electrons
default 13 68

13 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -85277.203  
2s 2 -15194.953  
2p 6 -13113.698  
3s 2 -3627.631  
3p 6 -3025.513  
3d 10 -2389.279  
4s 2 -809.329  
4p 6 -611.106  
4d 10 -375.148  
5s 2 -130.400  
5p 6 -76.156  
4f 14 -114.105  
6s 2 -9.493 2.29
6p 1 -2.379 2.40
5d 10 -15.517 2.25
s 0 17.718 2.29
p 0 24.832 2.40
d 0 11.695 2.25

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0013
0.18 0.0018
0.20 0.0020