OPTKING¶
Performs geometry optimizations and vibrational frequency analyses.
Optimization Algorithm¶
CARTESIAN_SYM_TOLERANCE¶
Tolerance for symmetrizing cartesian geometry between steps
Type: conv double
Default: 1e-7
CONSECUTIVE_BACKSTEPS¶
Set number of consecutive backward steps allowed in optimization
Type: integer
Default: 0
DYNAMIC_LEVEL¶
Starting level for dynamic optimization (0=nondynamic, higher=>more conservative)
Type: integer
Default: 0
ENSURE_BT_CONVERGENCE¶
Reduce step size as necessary to ensure back-transformation of internal coordinate step to cartesian coordinates.
Type: boolean
Default: false
EXT_FORCE_BEND¶
Specify formula for external forces for angles between atoms
Type: string
Default: No Default
EXT_FORCE_CARTESIAN¶
Symmetry formula for external forces for cartesian coordinates on atoms .
Type: string
Default: No Default
EXT_FORCE_DIHEDRAL¶
Specify formula for external forces for dihedral angles between atoms
Type: string
Default: No Default
EXT_FORCE_DISTANCE¶
Specify formula for external forces for the distance between atoms
Type: string
Default: No Default
EXT_FORCE_OOFP¶
Specify formula for external forces for out-of-plane angles between atoms
Type: string
Default: No Default
FROZEN_BEND¶
Specify angles between atoms to be frozen (unchanged)
Type: string
Default: No Default
FROZEN_CARTESIAN¶
Specify atom and X, XY, XYZ, … to be frozen (unchanged)
Type: string
Default: No Default
FROZEN_DIHEDRAL¶
Specify dihedral angles between atoms to be frozen (unchanged)
Type: string
Default: No Default
FROZEN_DISTANCE¶
Specify distances between atoms to be frozen (unchanged)
Type: string
Default: No Default
FROZEN_OOFP¶
Specify out-of-plane angles between atoms to be frozen (unchanged)
Type: string
Default: No Default
GEOM_MAXITER¶
Maximum number of geometry optimization steps
Type: integer
Default: 50
H_UPDATE_DEN_TOL¶
Denominator check for hessian update.
Type: conv double
Default: 1e-7
INTERFRAG_STEP_LIMIT¶
Maximum step size in bohr or radian along an interfragment coordinate
Type: double
Default: 0.5
INTRAFRAG_STEP_LIMIT¶
Initial maximum step size in bohr or radian along an internal coordinate
Type: double
Default: 0.5
INTRAFRAG_STEP_LIMIT_MAX¶
Upper bound for dynamic trust radius [au]
Type: double
Default: 1.0
INTRAFRAG_STEP_LIMIT_MIN¶
Lower bound for dynamic trust radius [au]
Type: double
Default: 0.001
IRC_DIRECTION¶
IRC mapping direction
Type: string
Possible Values: FORWARD, BACKWARD
Default: FORWARD
IRC_POINTS¶
Maximum number of IRC points to collect before stopping.
Type: integer
Default: 20
IRC_STEP_SIZE¶
IRC step size in bohr(amu)\(^{1/2}\).
Type: double
Default: 0.2
OPT_COORDINATES¶
Geometry optimization coordinates to use. REDUNDANT and INTERNAL are synonyms and the default. CARTESIAN uses only cartesian coordinates. BOTH uses both redundant and cartesian coordinates.
Type: string
Possible Values: REDUNDANT, INTERNAL, CARTESIAN, BOTH
Default: INTERNAL
OPT_TYPE¶
Specifies minimum search, transition-state search, or IRC following
Type: string
Possible Values: MIN, TS, IRC
Default: MIN
PRINT_OPT_PARAMS¶
Print all optking parameters.
Type: boolean
Default: false
RANGED_BEND¶
Specify range for angles between atoms to be constrained to (eq. value specified) analogous to the previous FIXED_BEND
Type: string
Default: No Default
RANGED_DIHEDRAL¶
Specify range for the dihedral angles between atoms to be constrained to (eq. value specified) analogous to the previous FIXED_DIHEDRAL
Type: string
Default: No Default
RANGED_DISTANCE¶
Specify range for distances between atoms to be constrained to (eq. value specified) analogous to the previous FIXED_DISTANCE
Type: string
Default: No Default
RANGED_OOFP¶
Specify range for the out-of-plane angles between atoms to be constrained to (eq. value specified) analogous to the old FIXED_<COORD> keyword
Type: string
Default: No Default
RFO_FOLLOW_ROOT¶
Do follow the initial RFO vector after the first step?
Type: boolean
Default: false
RFO_NORMALIZATION_MAX¶
Eigenvectors of RFO matrix whose final column is smaller than this are ignored.
Type: double
Default: 100
RFO_ROOT¶
Root for RFO to follow, 0 being lowest (for a minimum)
Type: integer
Default: 0
RSRFO_ALPHA_MAX¶
Absolute maximum value of RS-RFO.
Type: double
Default: 1e8
STEP_TYPE¶
Geometry optimization step type, either Newton-Raphson or Rational Function Optimization
Type: string
Possible Values: RFO, P_RFO, NR, SD, LINESEARCH
Default: RFO
Convergence Control¶
FLEXIBLE_G_CONVERGENCE¶
Even if a user-defined threshold is set, allow for normal, flexible convergence criteria
Type: boolean
Default: false
G_CONVERGENCE¶
Set of optimization criteria. Specification of any MAX_*_G_CONVERGENCE or RMS_*_G_CONVERGENCE options will append to overwrite the criteria set here unless FLEXIBLE_G_CONVERGENCE is also on. See Table Geometry Convergence for details.
Type: string
Possible Values: QCHEM, MOLPRO, GAU, GAU_LOOSE, GAU_TIGHT, INTERFRAG_TIGHT, GAU_VERYTIGHT, TURBOMOLE, CFOUR, NWCHEM_LOOSE
Default: QCHEM
MAX_DISP_G_CONVERGENCE¶
Convergence criterion for geometry optmization: maximum displacement (internal coordinates, atomic units).
Type: conv double
Default: 1.2e-3
MAX_ENERGY_G_CONVERGENCE¶
Convergence criterion for geometry optmization: maximum energy change.
Type: conv double
Default: 1.0e-6
MAX_FORCE_G_CONVERGENCE¶
Convergence criterion for geometry optmization: maximum force (internal coordinates, atomic units).
Type: conv double
Default: 3.0e-4
RMS_DISP_G_CONVERGENCE¶
Convergence criterion for geometry optmization: rms displacement (internal coordinates, atomic units).
Type: conv double
Default: 1.2e-3
RMS_FORCE_G_CONVERGENCE¶
Convergence criterion for geometry optmization: rms force (internal coordinates, atomic units).
Type: conv double
Default: 3.0e-4
Hessian Update¶
CART_HESS_READ¶
Do read Cartesian Hessian? Only for experts - use FULL_HESS_EVERY instead.
Type: boolean
Default: false
FULL_HESS_EVERY¶
Frequency with which to compute the full Hessian in the course of a geometry optimization. 0 means to compute the initial Hessian only, 1 means recompute every step, and N means recompute every N steps. The default (-1) is to never compute the full Hessian.
Type: integer
Default: -1
HESS_UPDATE¶
Hessian update scheme
Type: string
Possible Values: NONE, BFGS, MS, POWELL, BOFILL
Default: BFGS
HESS_UPDATE_LIMIT¶
Do limit the magnitude of changes caused by the Hessian update?
Type: boolean
Default: true
HESS_UPDATE_LIMIT_MAX¶
If HESS_UPDATE_LIMIT is true, changes to the Hessian from the update are limited to the larger of HESS_UPDATE_LIMIT_SCALE * (the previous value) and HESS_UPDATE_LIMIT_MAX [au].
Type: double
Default: 1.00
HESS_UPDATE_LIMIT_SCALE¶
If HESS_UPDATE_LIMIT is true, changes to the Hessian from the update are limited to the larger of HESS_UPDATE_LIMIT_SCALE * (the previous value) and HESS_UPDATE_LIMIT_MAX [au].
Type: double
Default: 0.50
HESS_UPDATE_USE_LAST¶
Number of previous steps to use in Hessian update, 0 uses all
Type: integer
Default: 4
INTRAFRAG_HESS¶
Model Hessian to guess intrafragment force constants
Type: string
Possible Values: FISCHER, SCHLEGEL, SIMPLE, LINDH, LINDH_SIMPLE
Default: SCHLEGEL
Fragment/Internal Coordinate Control¶
ADD_AUXILIARY_BONDS¶
Do add bond coordinates at nearby atoms for non-bonded systems?
Type: boolean
Default: true
AUXILIARY_BOND_FACTOR¶
This factor times standard covalent distance is used to add extra stretch coordinates.
Type: double
Default: 2.5
COVALENT_CONNECT¶
When determining connectivity, a bond is assigned if interatomic distance is less than (this number) * sum of covalent radii.
Type: double
Default: 1.3
FRAG_MODE¶
For multi-fragment molecules, treat as single bonded molecule or via interfragment coordinates. A primary difference is that in
MULTI
mode, the interfragment coordinates are not redundant.
Type: string
Possible Values: SINGLE, MULTI
Default: SINGLE
FRAG_REF_ATOMS¶
Specify atoms to use for reference points in interfragment coordinates
Type: array
Default: No Default
FREEZE_INTERFRAG¶
Do freeze all interfragment modes?
Type: boolean
Default: false
FREEZE_INTRAFRAG¶
Do freeze all fragments rigid?
Type: boolean
Default: false
H_BOND_CONNECT¶
For now, this is a general maximum distance for the definition of H-bonds
Type: double
Default: 4.3
H_GUESS_EVERY¶
Re-estimate the Hessian at every step, i.e., ignore the currently stored Hessian.
Type: boolean
Default: false
INTCOS_GENERATE_EXIT¶
Do only generate the internal coordinates and then stop?
Type: boolean
Default: false
INTERFRAGMENT_CONNECT¶
When connecting disparate fragments when frag_mode = SIMPLE, a “bond” is assigned if interatomic distance is less than (this number) * sum of covalent radii. The value is then increased until all the fragments are connected (directly or indirectly).
Type: double
Default: 1.8
INTERFRAG_COLLINEAR_TOL¶
Tolerance for whether to reject a set of generated reference atoms due to collinearity
Type: conv double
Default: 0.01
INTERFRAG_COORDS¶
Dictionary to define a dimer. Contains “Natoms per frag”, “A Frag”, “A Ref Atoms”, “B Frag”, and “B Ref Atoms”
Type: string
Default: No Default
INTERFRAG_DIST_INV¶
Use 1/R for the interfragment stretching coordinate instead of R
Type: boolean
Default: false
INTERFRAG_HESS¶
Model Hessian to guess interfragment force constants
Type: string
Possible Values: DEFAULT, FISCHER_LIKE
Default: DEFAULT
INTERFRAG_MODE¶
When interfragment coordinates are present, use as reference points either principal axes or fixed linear combinations of atoms.
Type: string
Possible Values: FIXED, PRINCIPAL_AXES
Default: FIXED
Misc.¶
OPT_RESTART¶
Restart the optimization from optking’s written history
Type: double
Default: 0
PRINT_TRAJECTORY_XYZ_FILE¶
Should an xyz trajectory file be kept (useful for visualization)?
Type: boolean
Default: false
SAVE_OPTIMIZATION¶
Save OptKing’s internal classes for possible restart upon error
Type: boolean
Default: false
TEST_B¶
Do test B matrix?
Type: boolean
Default: false
TEST_DERIVATIVE_B¶
Do test derivative B matrix?
Type: boolean
Default: false
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¶
Write Optimization Trajectory
Type: boolean
Default: false