HBond

class optking.stre.HBond(a, b, constraint='free', inverse=False, range_min=None, range_max=None, ext_force=None)[source]

Bases: Stre

Methods Summary

diagonal_hessian_guess(geom, Z, connectivity)

Generates diagonal empirical Hessians in a.u.

Methods Documentation

diagonal_hessian_guess(geom, Z, connectivity, guess_type='SIMPLE')[source]

Generates diagonal empirical Hessians in a.u. such as Schlegel, Theor. Chim. Acta, 66, 333 (1984) and Fischer and Almlof, J. Phys. Chem., 96, 9770 (1992).