DFTBPlusInterface

Name InitialIonicTemperature
Section DFTBPlusInterface
Type float
Default 0.0

If this variable is present, the ions will have initial velocities velocities to the atoms following a Boltzmann distribution with this temperature (in Kelvin). Used only if TDDynamics = Ehrenfest and MoveIons = yes.

Name MaxAngularMomentum
Section DFTBPlusInterface
Type block

Specifies the highest angular momentum for each atom type. All orbitals up to that angular momentum will be included in the calculation. Possible values for the angular momenta are s, p, d, f. These are examples:

%MaxAngularMomentum
  ‘O’ | ‘p’
  ‘H’ | ’s'
%

Name SccTolerance
Section DFTBPlusInterface
Type float

Self-consistent-charges convergence tolerance. Once this tolerance has been achieved the SCC cycle will stop.