OPTKING¶
Performs geometry optimizations and vibrational frequency analyses.
General¶
ACCEPT_SYMMETRY_BREAKING¶
Type: boolean
Default: false
ADD_AUXILIARY_BONDS¶
Type: boolean
Default: true
AUXILIARY_BOND_FACTOR¶
Type: double
Default: 2.5
BT_DX_CONV¶
Type: conv double
Default: 1e-7
BT_DX_RMS_CHANGE_CONV¶
Type: conv double
Default: 1e-12
BT_MAX_ITER¶
Type: double
Default: 25
CARTESIAN_SYM_TOLERANCE¶
Tolerance for symmetrizing cartesian geometry between steps
Type: conv double
Default: 1e-7
CART_HESS_READ¶
Type: boolean
Default: false
CONJUGATE_GRADIENT_TYPE¶
Type: string
Default: No Default
CONSECUTIVE_BACKSTEPS¶
Type: integer
Default: 0
COVALENT_CONNECT¶
Type: double
Default: 1.3
CUSTOM_COORDS¶
Expected in an upcoming release.
Type: string
Default: No Default
DYNAMIC_LEVEL¶
Type: integer
Default: 0
DYNAMIC_LEVEL_MAX¶
Type: integer
Default: 6
ENSURE_BT_CONVERGENCE¶
Type: boolean
Default: false
EXT_FORCE_BEND¶
Type: string
Default: No Default
EXT_FORCE_CARTESIAN¶
Type: string
Default: No Default
EXT_FORCE_DIHEDRAL¶
Type: string
Default: No Default
EXT_FORCE_DISTANCE¶
Type: string
Default: No Default
EXT_FORCE_OOFP¶
Type: string
Default: No Default
FLEXIBLE_G_CONVERGENCE¶
Type: boolean
Default: false
FRAG_MODE¶
Type: string
Default: SINGLE
FRAG_REF_ATOMS¶
Type: array
Default: No Default
FREEZE_ALL_DIHEDRALS¶
Type: boolean
Default: false
FREEZE_INTRAFRAG¶
Type: boolean
Default: false
FROZEN_BEND¶
Type: string
Default: No Default
FROZEN_CARTESIAN¶
Type: string
Default: No Default
FROZEN_DIHEDRAL¶
Type: string
Default: No Default
FROZEN_DISTANCE¶
Type: string
Default: No Default
FROZEN_OOFP¶
Type: string
Default: No Default
FULL_HESS_EVERY¶
Type: integer
Default: -1
GEOM_MAXITER¶
Type: integer
Default: 50
G_CONVERGENCE¶
Type: string
Default: QCHEM
HESSIAN_FILE¶
Type: string
Default: No Default
HESS_UPDATE¶
Type: string
Default: BFGS
HESS_UPDATE_LIMIT¶
Type: boolean
Default: true
HESS_UPDATE_LIMIT_MAX¶
Type: double
Default: 1.00
HESS_UPDATE_LIMIT_SCALE¶
Type: double
Default: 0.50
HESS_UPDATE_USE_LAST¶
Type: integer
Default: 4
H_BOND_CONNECT¶
Type: double
Default: 4.3
H_GUESS_EVERY¶
Type: boolean
Default: false
INTERFRAG_COLLINEAR_TOL¶
Type: conv double
Default: 0.01
INTERFRAG_COORDS¶
Type: string
Default: No Default
INTERFRAG_DIST_INV¶
Type: boolean
Default: false
INTERFRAG_HESS¶
Type: string
Default: DEFAULT
INTERFRAG_MODE¶
Type: string
Default: FIXED
INTERFRAG_STEP_LIMIT¶
Type: double
Default: 0.5
INTERFRAG_STEP_LIMIT_MAX¶
Type: double
Default: 1.0
INTERFRAG_STEP_LIMIT_MIN¶
Type: double
Default: 0.001
INTRAFRAG_STEP_LIMIT¶
Type: double
Default: 0.5
INTRAFRAG_STEP_LIMIT_MAX¶
Type: double
Default: 1.0
INTRAFRAG_STEP_LIMIT_MIN¶
Type: double
Default: 0.001
IRC_CONVERGENCE¶
Type: conv double
Default: -0.7
IRC_DIRECTION¶
Type: string
Default: FORWARD
IRC_MODE¶
Type: string
Default: NORMAL
IRC_POINTS¶
Type: integer
Default: 20
IRC_STEP_SIZE¶
Type: double
Default: 0.2
LINEAR_ALGEBRA_TOL¶
Threshold to ignore small values when inverting matrices
Type: conv double
Default: 1e-10
LINEAR_BEND_THRESHOLD¶
Type: double
Default: 3.05
LINESEARCH¶
Type: boolean
Default: false
LINESEARCH_STEP¶
Type: double
Default: 0.2
MAX_DISP_G_CONVERGENCE¶
Type: conv double
Default: 1.2e-3
MAX_ENERGY_G_CONVERGENCE¶
Type: conv double
Default: 1.0e-6
MAX_FORCE_G_CONVERGENCE¶
Type: conv double
Default: 3.0e-4
OPT_COORDINATES¶
Type: string
Default: INTERNAL
OPT_RESTART¶
Restart the optimization from optking’s written history
Type: double
Default: 0
OPT_TYPE¶
Type: string
Default: MIN
PRINT_TRAJECTORY_XYZ_FILE¶
Type: boolean
Default: false
RANGED_BEND¶
Type: string
Default: No Default
RANGED_CARTESIAN¶
Type: string
Default: No Default
RANGED_DIHEDRAL¶
Type: string
Default: No Default
RANGED_DISTANCE¶
Type: string
Default: No Default
RANGED_OOFP¶
Type: string
Default: No Default
RFO_FOLLOW_ROOT¶
Type: boolean
Default: false
RFO_NORMALIZATION_MAX¶
Type: double
Default: 100
RFO_ROOT¶
Type: integer
Default: 0
RMS_DISP_G_CONVERGENCE¶
Type: conv double
Default: 1.2e-3
RMS_FORCE_G_CONVERGENCE¶
Type: conv double
Default: 3.0e-4
RSRFO_ALPHA_MAX¶
Type: double
Default: 1e8
SAVE_OPTIMIZATION¶
Save OptKing’s internal classes for possible restart upon error
Type: boolean
Default: false
SD_HESSIAN¶
Type: string
Default: No Default
SIMPLE_STEP_SCALING¶
Type: boolean
Default: false
STEEPEST_DESCENT_TYPE¶
Type: string
Default: No Default
STEP_TYPE¶
Type: string
Default: RFO
TEST_B¶
TEST_DERIVATIVE_B¶
Type: boolean
Default: false
UNFREEZE_DIHEDRALS¶
Type: string
Default: No Default
V3D_TORS_ANGLE_LIM¶
Type: double
Default: 0.017
V3D_TORS_COS_TOL¶
Type: conv double
Default: 1e-10
WRITE_OPT_HISTORY¶
Write the full history to disk. Produces a non validated OptimizationResult.
Type: boolean
Default: false
WRITE_OPT_RESULT¶
Write the optimization history / state to disc
Type: boolean
Default: false
WRITE_TRAJECTORY¶
Type: boolean
Default: false