Mercury¶
Datasets:
name |
valence electrons |
frozen core electrons |
|---|---|---|
default |
18 |
62 |
18 valence electrons¶
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
|---|---|---|---|
1s |
2 |
-82854.800 |
|
2s |
2 |
-14695.331 |
|
2p |
6 |
-12713.088 |
|
3s |
2 |
-3487.868 |
|
3p |
6 |
-2912.227 |
|
3d |
10 |
-2295.114 |
|
4s |
2 |
-766.556 |
|
4p |
6 |
-577.037 |
|
4d |
10 |
-348.860 |
|
4f |
14 |
-95.961 |
|
5s |
2 |
-117.656 |
|
6s |
2 |
-6.783 |
2.47 |
5p |
6 |
-66.572 |
2.44 |
6p |
0 |
-1.056 |
2.44 |
5d |
10 |
-9.891 |
2.46 |
s |
0 |
20.429 |
2.47 |
d |
0 |
17.320 |
2.46 |
The figure shows convergence of the absolute energy (blue line) and atomization energy (orange line) of a Hg 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 |
0.0017 |
0.18 |
0.0018 |
0.20 |
0.0033 |