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.

../_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