Name | Value |
---|---|
scf | Hartree-Fock |
scf-orbitals | restricted |
occupied | 7 |
virtual | 26 |
basis | Plane-wave |
*
ueg (uniform electron gas) model system for the density rs=1.0 A simple cubic box is evalauted with a volume of 58.6430628670. The energy of the highest occupied orbital is 0.3111615073. The energy of the lowest unoccupied orbital is 2.3232452653. The total HF energy is 8.4914806035. The zero momentum integral is given with the madelung constant, which is 0.7302966760 for the given volume. Further details can be found in Coupled cluster channels in the homogeneous electron gas Atomic units are used throughout.
The provided files have been created with the scripts uegVertex, which is provided in the directory.
The following files for the CC4S
calculations are provided.
- CoulombVertex
-
./CoulombVertex.yaml
./CoulombVertex.elements
- EigenEnergies
-
./EigenEnergies.yaml
./EigenEnergies.elements