Rhodium

Datasets:

name valence electrons frozen core electrons
default 15 30
'9' 9 36

15 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -23017.979  
2s 2 -3337.956  
2p 6 -2993.479  
3s 2 -596.483  
3p 6 -482.896  
3d 10 -300.620  
4s 2 -82.430  
5s 1 -4.297 2.40
4p 6 -50.429 2.61
5p 0 -0.852 2.61
4d 8 -5.942 2.35
s 0 22.915 2.40
d 0 21.270 2.35

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

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0012
0.18 0.0003
0.20 0.0009

9 valence electrons

Radial cutoffs and eigenvalues:

id occ eig [eV] cutoff [Bohr]
1s 2 -23017.979  
2s 2 -3337.956  
2p 6 -2993.479  
3s 2 -596.483  
3p 6 -482.896  
3d 10 -300.620  
4s 2 -82.430  
4p 6 -50.429  
5s 1 -4.297 2.50
5p 0 -0.852 2.50
4d 8 -5.942 2.50
s 0 22.915 2.50
p 0 26.360 2.50
d 0 21.270 2.50

The figure shows convergence of the absolute energy (red line) and atomization energy (green line) of a Rh 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/Rh.9.png

Egg-box errors in finite-difference mode:

grid-spacing [Å] energy error [eV]
0.16 0.0010
0.18 0.0016
0.20 0.0051