Activates a Car-Parrinello Molecular Dynamics simulation. This option is only available for DFTB. By default, this option is off.


Ficticious orbital mass for Car-Parrinello DFTB (in atomic units).


The requested tolerance to ensure orthonormality of the orbitals using a Lagrange multiplier. The default is 10*-10 in atomic units.


The Car-Parrinello approach is used to reach the Born Oppenheimer surface at each point


Multiplier for MO energy gradient for the MO optimisation using the Car-Parrinello approach in conjunction with the steepest descent technique (requires CARPAR BO). The default is 0.1.


Same as the MOMD keyword, but specifying the friction parameter. The default is 10*10-2.


Requests a molecular dynamics-like optimisation of the molecular orbitals: A Car-Parrinello MD is carried out. Whenever gradient and velocity of an orbital have opposite signs an additional friction term is added to the equations of motion.