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DFTB interface
Interface to Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) method in DFTB+ program (Free, requires signing a license agreement).
The interface can calculate
- Energy
- Gradients
- Atomic charges (Mulliken)
and supports
- external point charges
- empirical dispersion included in the dftb+ code (on by default, keyword dftb_dispersion)
Keywords
- charge
- dftb_slko_path
- dftb_safe
- dftb_scc_convergence
- dftb_e_temp
- dftb_blur_charges
- dftb_dispersion
- use_old_results
- start_from_previous
- parallel