Methane Analysis#
Calculation Details#
- Structural optimization and potential surface calculations of isolated methane molecules.
Target Structure#
 Isolated ethane molecule (a=6.26Å) |
Calculation Conditions#
The same values were used for all parameters common to AOF-DFT and KS-DFT.
| Parameter | Value |
|---|---|
| Pseudo-atomic orbital | H5.0.pao, s1 C6.0.pao, s1p1 |
| Pseudopotential | H_PBE19.vps, C_PBE19.vps |
| Functional model (AOF-DFT only) | Molecule26 |
| Energy cutoff | 150 Hartree |
| k-point density (KS-DFT only) | 3.5 point/Å-1 |
| Smearing width | 0.02 Hartree |
| Convergence threshold | 1.0×10-6 Hartree |
| Force convergence threshold | 0.05 eV/Å |
Calculation Results#
- The optimized C-H bond lengths are almost identical between AOF-DFT and KS-DFT.
| AOF-DFT | KS-DFT | |
|---|---|---|
| C-H Bonding Distance (Å) | 1.205 | 1.217 |
- The potential surfaces* are also almost identical between AOF-DFT and KS-DFT.
- Calculated by varying all C-H bonds uniformly.
