Bend

class optking.bend.Bend(a, b, c, constraint='free', bend_type='REGULAR', axes_fixed=False, range_min=None, range_max=None, ext_force=None)

Bases: Simple

bend coordinate between three atoms a-b-c

Parameters

• a (int) – first atom

• b (int) – second (middle) atom

• c (int) – third atom

• constraint (string) – set stretch as ‘free’, ‘frozen’, ‘ranged’, etc.

• bend_type (string, optional) – can be regular, linear, or complement (used to describe linear bends)

• range_min (float) – don’t let value get smaller than this

• range_max (float) – don’t let value get larger than this

• ext_force (string_math_fx) – class for evaluating additional external force

Attributes Summary

axes_fixed
bend_type
f_show_factor
q_show_factor

Methods Summary

Dq2Dx2(geom, dq2dx2)
DqDx(geom, dqdx[, mini])
compute_axes(geom)
diagonal_hessian_guess(geom, Z, connectivity)	Generates diagonal empirical Hessians in a.u.
fix_bend_axes(geom)
from_dict(d)
q(geom)
q_show(geom)
to_dict()
unfix_bend_axes()
zeta(a, m, n)

Attributes Documentation

axes_fixed

bend_type

f_show_factor

q_show_factor

Methods Documentation

Dq2Dx2(geom, dq2dx2)

DqDx(geom, dqdx, mini=False)

compute_axes(geom)

diagonal_hessian_guess(geom, Z, connectivity, guess_type='SIMPLE')

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).

fix_bend_axes(geom)

classmethod from_dict(d)

q(geom)

q_show(geom)

to_dict()

unfix_bend_axes()

static zeta(a, m, n)