Gold

Datasets:

name valence electrons frozen core electrons
default 11 68

11 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -80481.161  
2s 2 -14210.116  
2p 6 -12322.340  
3s 2 -3354.481  
3p 6 -2804.156  
3d 10 -2205.651  
4s 2 -727.763  
4p 6 -546.571  
4d 10 -325.987  
5s 2 -107.890  
5p 6 -59.818  
4f 14 -81.172  
6s 1 -5.728 2.50
6p 0 -0.775 2.50
5d 10 -6.891 2.50
s 0 21.484 2.50
p 0 26.436 2.50
d 0 20.321 2.50

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0036
0.18 0.0021
0.20 0.0097