Interface dftd3

This interface provides the D3 dispersion correction calculated externally using the program. This corection is also inplemented natively in Cuby in the dispersion3 interface. Detailed information on the method is provided there. Both interfaces should yield identical results (up to numerical accuracy).

This interface can also apply the repulsive correction for hydrogens that is a part of the D3H4 corrections.

Compared to the Dispersion3 interface, the DFTD3 program implements complete analytical gradients and is faster. On the other hand, the Dispersion3 interface implements various extensions of the method while the DFTD3 is limited to the basic DFT-D3 calculations.

The default parameters for each method are loaded from Cuby's database in both Dispersion3 and DFTD3 interfaces (i.e. parameters build in the DFTD3 program are not used, but they should be identical).

Methods and capabilities

The interface implements a single unnamed method; 'method' keyword not necessary

Keywords used

Keywords specific for this interface:

• dftd3_exe

Other keywords used by this interface:

• d3_3body
• d3_a1
• d3_a2
• d3_alpha6
• d3_damping
• d3_hh_fix
• d3_s6
• d3_s8
• d3_sr6
• d3_sr8
• existing_calc_dir
• job_cleanup