| SELF_CONSISTENT | |
| SELF_CONSISTENT | |
| Use self_consistent method | |
| This optional keyword expects a logical. Default value: T
This keyword cites following reference: [Elstner1998] | |
| ORTHOGONAL_BASIS | |
| ORTHOGONAL_BASIS | |
| Assume orthogonal basis set | |
| This optional keyword expects a logical. Default value: F | |
| DO_EWALD | |
| DO_EWALD | |
| Use Ewald type method instead of direct sum for Coulomb interaction | |
| This optional keyword expects a logical | |
| This keyword behaves as a switch T . Default value: F | |
| DISPERSION | |
| DISPERSION | |
| Use dispersion correction | |
| This optional keyword expects a logical | |
| This keyword behaves as a switch T
. Default value: F
This keyword cites following reference: [Zhechkov2005] | |
| HB_SR_GAMMA | |
| HB_SR_GAMMA | |
| Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds. | |
| This optional keyword expects a logical | |
| This keyword behaves as a switch T
. Default value: F
This keyword cites following reference: [Hu2007] | |
| EPS_DISP | |
| EPS_DISP | |
| Define accuracy of dispersion interaction | |
| This optional keyword expects a real. Default value: 1.0000000000000000E-04 |