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 (blue line) and atomization energy (orange 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.
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 |