Parameter set "miomod:hh-0-1"

When fitting the repulsive energy to a reference atomization energy of the H2 molecule the H-H potentials turns out to be negative for certain interatomic distances. This might cause trouble in molecular dynamics simulation. If two hydrogen atoms come very close to each other they might irreversibly form a covalent bond within DFTB. Therefore, within the mio-set the H-H repulsive potential is shifted to be positive for all interatomic distances. This solves the molecular dynamics problem but causes a wrong description of H-H covalent bonds (which is only relevant for e.g. the H2 molecule).  The current parameters are specifically parameterized for the correct description of the H2 molecule with respect to atomization energy, bond length and vibrational frequency.

Relevant publications

[PRB98] Phys. Rev. B 58 (1998) 7260.

Publications to be cited

H-H [PRB98]

Required sets


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