Gallery
Below are examples of NGWFs produced by ONETEP for a variety of simple systems.
Ethyne
Benzene
Diborane
Water Dimer
Ethyne
The bonding in ethyne was simulated correctly, with double pi bonds. Examples comparing initial with optimised NGWFs produced by ONETEP are shown.
Computational details:
- Single molecule in a 20.0 a0 box.
- Kernel Cutoff: ∞
- Plane Wave Energy Cutoff: 400.0 eV
- H: 4.0a0
- C: 7.0a0
| Hydrogen Atom: | |
|---|---|
| Initial | Optimised |
 |  |
| Carbon Atom: | |
| Initial | Optimised |
 |  |
 |  |
 |  |
 |  |
Benzene
Computational details:
- Single molecule in a 30.0 a0 box.
- Kernel Cutoff: ∞
- Plane Wave Energy Cutoff: 400.0 eV
- H: 4.0a0
- C: 7.0a0
| Hydrogen Atom: | |
|---|---|
 | |
| Carbon Atom: | |
 |  |
 |  |
Diborane
Diborane is an interesting molecule because of the unusual three-centre, two-electron bonds between the Boron atoms and the bridging Hydrogen atoms. ONETEP was able to simulate Diborane, with good energy convergence.
Computational details:
- Single molecule in a 30.0 a0 box.
- Kernel Cutoff: ∞
- Plane Wave Energy Cutoff: 600.0 eV
| Hydrogen Atoms: | |
|---|---|
 |  |
| Boron Atom: | |
 |  |
 |  |
Water Dimer
The water dimer is interesting because it is the simplest system involving a hydrogen bond. As shown here, ONETEP simulated a hydrogen bond satisfactorily as one was formed by means of a BFGS geometry optimisation.
Computational details:
- BFGS geometry optimisation of a single dimer in a 40.0 a0 box.
- Kernel Cutoff: ∞
- Plane Wave Energy Cutoff: 1000.0 eV
| Hydrogen Atom: | |
|---|---|
 | |
| Oxygen Atom: | |
 | |