Class Scine::Sparrow::nddo::RawDiatomicParameters

class RawDiatomicParameters

Structure to store the diatomic information present in the parameter file for PM6.

Public Members

double exponent = 0

Exponent of pairwise repulsion (A^(-1), for N-H / O-H / C-H A^(-2))

double factor = 0

Factor of pairwise repulsion (-)