.. _`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 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__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