.. _`apdx:optking`:


OPTKING
=======

Performs geometry optimizations and vibrational frequency analyses.

.. toctree::
   :hidden:
   :glob:

   optking__*


Optimization Algorithm 
______________________

.. include:: optking__consecutive_backsteps.rst
.. include:: optking__dynamic_level.rst
.. include:: optking__ensure_bt_convergence.rst
.. include:: optking__fixed_bend.rst
.. include:: optking__fixed_dihedral.rst
.. include:: optking__fixed_distance.rst
.. include:: optking__frozen_bend.rst
.. include:: optking__frozen_cartesian.rst
.. include:: optking__frozen_dihedral.rst
.. include:: optking__frozen_distance.rst
.. include:: optking__geom_maxiter.rst
.. include:: optking__h_update_den_tol.rst
.. include:: optking__interfrag_step_limit.rst
.. include:: optking__intrafrag_step_limit.rst
.. include:: optking__intrafrag_step_limit_max.rst
.. include:: optking__intrafrag_step_limit_min.rst
.. include:: optking__irc_direction.rst
.. include:: optking__irc_step_size.rst
.. include:: optking__irc_stop.rst
.. include:: optking__opt_coordinates.rst
.. include:: optking__opt_type.rst
.. include:: optking__print_opt_params.rst
.. include:: optking__print_trajectory_xyz_file.rst
.. include:: optking__rfo_follow_root.rst
.. include:: optking__rfo_normalization_max.rst
.. include:: optking__rfo_root.rst
.. include:: optking__rsrfo_alpha_max.rst
.. include:: optking__step_type.rst
.. include:: optking__symm_tol.rst

Convergence Control 
___________________

.. include:: optking__flexible_g_convergence.rst
.. include:: optking__g_convergence.rst
.. include:: optking__max_disp_g_convergence.rst
.. include:: optking__max_energy_g_convergence.rst
.. include:: optking__max_force_g_convergence.rst
.. include:: optking__rms_disp_g_convergence.rst
.. include:: optking__rms_force_g_convergence.rst

Hessian Update 
______________

.. include:: optking__cart_hess_read.rst
.. include:: optking__full_hess_every.rst
.. include:: optking__hess_update.rst
.. include:: optking__hess_update_limit.rst
.. include:: optking__hess_update_limit_max.rst
.. include:: optking__hess_update_limit_scale.rst
.. include:: optking__hess_update_use_last.rst
.. include:: optking__intrafrag_hess.rst

Fragment/Internal Coordinate Control 
____________________________________

.. include:: optking__add_auxiliary_bonds.rst
.. include:: optking__auxiliary_bond_factor.rst
.. include:: optking__covalent_connect.rst
.. include:: optking__frag_mode.rst
.. include:: optking__frag_ref_atoms.rst
.. include:: optking__freeze_interfrag.rst
.. include:: optking__freeze_intrafrag.rst
.. include:: optking__h_bond_connect.rst
.. include:: optking__h_guess_every.rst
.. include:: optking__intcos_generate_exit.rst
.. include:: optking__interfragment_connect.rst
.. include:: optking__interfrag_dist_inv.rst
.. include:: optking__interfrag_hess.rst
.. include:: optking__interfrag_mode.rst

Misc. 
_____

.. include:: optking__final_geom_write.rst
.. include:: optking__fixed_coord_force_constant.rst
.. include:: optking__keep_intcos.rst
.. include:: optking__linesearch_static_max.rst
.. include:: optking__linesearch_static_min.rst
.. include:: optking__linesearch_static_n.rst
.. include:: optking__test_b.rst
.. include:: optking__test_derivative_b.rst

