List of interfaces

Interfaces implementing a calculation

• amber (uses external software)
• cfour (uses external software)
• charmm (uses external software)
• charmm_dftb (uses external software)
• cuby (uses external software)
• demon (uses external software)
• dftb (uses external software)
• electrostatics
• gamess (uses external software)
• gaussian (uses external software)
• molpro (uses external software)
• mopac (uses external software)
• mrcc (uses external software)
• orca (uses external software)
• psi4 (uses external software)
• template (uses external software)
• turbomole (uses external software)
• uff
• water_ff
• xtb (uses external software)

Composite interfaces (combining child calculations)

• counterpoise
• dummy_filter
• extrapolate_cbs
• fragmentation
• mixer (also works as modifier)
• numerical_gradient (also works as modifier)
• numerical_hessian (also works as modifier)
• qmmm

Modifier interfaces (potential added to the underlying calculation)

• dftd3 (uses external software)
• dispersion
• dispersion3
• h_bonds4
• restraints
• torchmdnet (uses external software)
• void
• water_ball
• water_restraint
• x_bond