BONDPARAM
BOND PARAMETER FOR DFTB CM3 or DFTB WMUL depending on the DFTB options. The next lines define the parameters like O H 0.32 (to define the OH bond) be careful the order of atoms is important (one definition per bon type pair).
BOND PARAMETER FOR DFTB CM3 or DFTB WMUL depending on the DFTB options. The next lines define the parameters like O H 0.32 (to define the OH bond) be careful the order of atoms is important (one definition per bon type pair).