Tors

class optking.tors.Tors(a, b, c, d, constraint='free', near180=0, range_min=None, range_max=None, ext_force=None)[source]

Bases: Simple

torsion coordinate between four atoms a-b-c-d

Parameters

  • a (int) – first atom

  • b (int) – second atom

  • c (int) – third atom

  • d (int) – fourth atom

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

  • near180 (int) – +1 => near +180; -1 => near -180; else 0

  • 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

f_show_factor

near180

q_show_factor

Methods Summary

Dq2Dx2(geom, dq2dx2)

DqDx(geom, dqdx[, mini])

diagonal_hessian_guess(geom, Z, connectivity)

Generates diagonal empirical Hessians in a.u.

from_dict(D)

q(geom)

q_show(geom)

to_dict()

update_orientation(geom)

zeta(a, m, n)

Attributes Documentation

f_show_factor
near180
q_show_factor

Methods Documentation

Dq2Dx2(geom, dq2dx2)[source]
DqDx(geom, dqdx, mini=False)[source]
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).

classmethod from_dict(D)[source]
q(geom)[source]
q_show(geom)[source]
to_dict()[source]
update_orientation(geom)[source]
static zeta(a, m, n)[source]