OPTKING

Performs geometry optimizations and vibrational frequency analyses.

General

ACCEPT_SYMMETRY_BREAKING

accept_symmetry_breaking

ADD_AUXILIARY_BONDS

add_auxiliary_bonds

AUXILIARY_BOND_FACTOR

auxiliary_bond_factor

  • Type: double

  • Default: 2.5

BT_DX_CONV

bt_dx_conv

BT_DX_RMS_CHANGE_CONV

bt_dx_rms_change_conv

BT_MAX_ITER

bt_max_iter

  • Type: double

  • Default: 25

CARTESIAN_SYM_TOLERANCE

Tolerance for symmetrizing cartesian geometry between steps

CART_HESS_READ

full_hess_every

CONJUGATE_GRADIENT_TYPE

conjugate_gradient_type

  • Type: string

  • Default: No Default

CONSECUTIVE_BACKSTEPS

consecutive_backsteps

  • Type: integer

  • Default: 0

COVALENT_CONNECT

covalent_connect

  • Type: double

  • Default: 1.3

CUSTOM_COORDS

Expected in an upcoming release.

  • Type: string

  • Default: No Default

DYNAMIC_LEVEL

dynamic_level

  • Type: integer

  • Default: 0

DYNAMIC_LEVEL_MAX

dynamic_level_max

  • Type: integer

  • Default: 6

ENSURE_BT_CONVERGENCE

ensure_bt_convergence

EXT_FORCE_BEND

ext_force_bend

  • Type: string

  • Default: No Default

EXT_FORCE_CARTESIAN

ext_force_cartesian

  • Type: string

  • Default: No Default

EXT_FORCE_DIHEDRAL

ext_force_dihedral

  • Type: string

  • Default: No Default

EXT_FORCE_DISTANCE

ext_force_distance

  • Type: string

  • Default: No Default

EXT_FORCE_OOFP

ext_force_oofp

  • Type: string

  • Default: No Default

FLEXIBLE_G_CONVERGENCE

ensure_bt_convergence

FRAG_MODE

frag_mode

  • Type: string

  • Default: SINGLE

FRAG_REF_ATOMS

frag_ref_atoms

  • Type: array

  • Default: No Default

FREEZE_ALL_DIHEDRALS

freeze_all_dihedrals

FREEZE_INTRAFRAG

freeze_intrafrag

FROZEN_BEND

frozen_bend

  • Type: string

  • Default: No Default

FROZEN_CARTESIAN

frozen_cartesian

  • Type: string

  • Default: No Default

FROZEN_DIHEDRAL

frozen_dihedral

  • Type: string

  • Default: No Default

FROZEN_DISTANCE

frozen_distance

  • Type: string

  • Default: No Default

FROZEN_OOFP

frozen_oofp

  • Type: string

  • Default: No Default

FULL_HESS_EVERY

full_hess_every

  • Type: integer

  • Default: -1

GEOM_MAXITER

geom_maxiter

  • Type: integer

  • Default: 50

G_CONVERGENCE

g_convergence

  • Type: string

  • Default: QCHEM

HESSIAN_FILE

hessian_file

  • Type: string

  • Default: No Default

HESS_UPDATE

hess_update

  • Type: string

  • Default: BFGS

HESS_UPDATE_LIMIT

hess_update_limit

HESS_UPDATE_LIMIT_MAX

hess_update_limit_max

  • Type: double

  • Default: 1.00

HESS_UPDATE_LIMIT_SCALE

hess_update_limit_scale

  • Type: double

  • Default: 0.50

HESS_UPDATE_USE_LAST

hess_update_use_last

  • Type: integer

  • Default: 4

H_BOND_CONNECT

h_bond_connect

  • Type: double

  • Default: 4.3

H_GUESS_EVERY

h_guess_every

INTERFRAG_COLLINEAR_TOL

INTERFRAG_COORDS

interfrag_coords

  • Type: string

  • Default: No Default

INTERFRAG_DIST_INV

interfrag_dist_inv

INTERFRAG_HESS

interfrag_hess

  • Type: string

  • Default: DEFAULT

INTERFRAG_MODE

interfrag_mode

  • Type: string

  • Default: FIXED

INTERFRAG_STEP_LIMIT

interfrag_step_limit

  • Type: double

  • Default: 0.5

INTERFRAG_STEP_LIMIT_MAX

interfrag_step_limit_max

  • Type: double

  • Default: 1.0

INTERFRAG_STEP_LIMIT_MIN

interfrag_step_limit_min

  • Type: double

  • Default: 0.001

INTRAFRAG_STEP_LIMIT

intrafrag_step_limit

  • Type: double

  • Default: 0.5

INTRAFRAG_STEP_LIMIT_MAX

intrafrag_step_limit_max

  • Type: double

  • Default: 1.0

INTRAFRAG_STEP_LIMIT_MIN

intrafrag_step_limit_min

  • Type: double

  • Default: 0.001

IRC_CONVERGENCE

irc_convergence

IRC_DIRECTION

irc_direction

  • Type: string

  • Default: FORWARD

IRC_MODE

irc_mode

  • Type: string

  • Default: NORMAL

IRC_POINTS

irc_points

  • Type: integer

  • Default: 20

IRC_STEP_SIZE

irc_step_size

  • Type: double

  • Default: 0.2

LINEAR_ALGEBRA_TOL

Threshold to ignore small values when inverting matrices

LINEAR_BEND_THRESHOLD

linear_bend_threshold

  • Type: double

  • Default: 3.05

LINESEARCH

linesearch

LINESEARCH_STEP

linesearch_step

  • Type: double

  • Default: 0.2

MAX_DISP_G_CONVERGENCE

conv_max_disp

MAX_ENERGY_G_CONVERGENCE

conv_max_DE

MAX_FORCE_G_CONVERGENCE

conv_max_force

OPT_COORDINATES

opt_coordinates

  • Type: string

  • Default: INTERNAL

OPT_RESTART

Restart the optimization from optking’s written history

  • Type: double

  • Default: 0

OPT_TYPE

opt_type

  • Type: string

  • Default: MIN

RANGED_BEND

ranged_bend

  • Type: string

  • Default: No Default

RANGED_CARTESIAN

ranged_cartesian

  • Type: string

  • Default: No Default

RANGED_DIHEDRAL

ranged_dihedral

  • Type: string

  • Default: No Default

RANGED_DISTANCE

ranged_distance

  • Type: string

  • Default: No Default

RANGED_OOFP

ranged_oofp

  • Type: string

  • Default: No Default

RFO_FOLLOW_ROOT

rfo_follow_root

RFO_NORMALIZATION_MAX

rfo_normalization_max

  • Type: double

  • Default: 100

RFO_ROOT

rfo_root

  • Type: integer

  • Default: 0

RMS_DISP_G_CONVERGENCE

rms_disp_g_convergence

RMS_FORCE_G_CONVERGENCE

rms_force_g_convergence

RSRFO_ALPHA_MAX

rsrfo_alpha_max

  • Type: double

  • Default: 1e8

SAVE_OPTIMIZATION

Save OptKing’s internal classes for possible restart upon error

SD_HESSIAN

sd_hessian

  • Type: string

  • Default: No Default

SIMPLE_STEP_SCALING

simple_step_scaling

STEEPEST_DESCENT_TYPE

steepest_descent_type

  • Type: string

  • Default: No Default

STEP_TYPE

step_type

  • Type: string

  • Default: RFO

TEST_B

test_B

TEST_DERIVATIVE_B

test_derivative_B

UNFREEZE_DIHEDRALS

unfreeze_dihedrals

  • Type: string

  • Default: No Default

V3D_TORS_ANGLE_LIM

v3d_tors_angle_lim

  • Type: double

  • Default: 0.017

V3D_TORS_COS_TOL

v3d_tors_cos_tol

WRITE_OPT_HISTORY

Write the full history to disk. Produces a non validated OptimizationResult.

WRITE_OPT_RESULT

Write the optimization history / state to disc

WRITE_TRAJECTORY

write_trajectory