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| DIAGONAL_DFTB3 {Logical} | |
| Use a diagonal version of the 3rd order energy correction (DFTB3) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| DISPERSION {Logical} | |
| Use dispersion correction | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. | |
| This keyword cites the following reference: [Zhechkov2005] |
| DO_EWALD {Logical} | |
| Use Ewald type method instead of direct sum for Coulomb interaction | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| EPS_DISP {Real} | |
| Define accuracy of dispersion interaction | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E-004 |
| HB_SR_GAMMA {Logical} | |
| Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. | |
| This keyword cites the following reference: [Hu2007] |
| ORTHOGONAL_BASIS {Logical} | |
| Assume orthogonal basis set | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| Default value: .FALSE. |
| SELF_CONSISTENT {Logical} | |
| Use self-consistent method | |
| This keyword cannot be repeated and it expects precisely one logical. | |
| Default value: .TRUE. | |
| This keyword cites the following reference: [Elstner1998] |
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