Keywords in QUILD block
| name | default | description |
| CVG_ENR | 1.0e-6 | Convergence criterium for energy (when IDCVG >= 2) |
| CVG_GRD | 1.0e-5 | Convergence criterium for maximum component of gradient; depending on the value of IDELOCAL, either the delocalized or Cartesian gradient is checked |
| CVG_STP | 1.0e-5 | Convergence criterium for maximum component of step (when IDCVG >= 2) |
| DIFSTEP | 1.0e-5 | Stepsize for numerical differentiation (with NUMGRAD > 0) |
| FACT_TS | 0.10 | Reduction factor for force constants of Transition State Reaction Coordinates (TSRCs) |
| FANGLE | 0.12 | Damping factor for screening of angles and dihedrals for constructing the Adapted Delocalized Coordinates |
| FNONDIAGTS | 2.0 | Factor for coupling TSRC coordinates |
| FCONSTR | 1.0 | Special screening factor for constrained coordinates |
| FCOSIMP | 0.0 | Factor for deciding which improper dihedrals to include; all improper with a cosine lower than this value are included |
| FTRANS | 0.5 | Special screening factor for TSRC coordinates |
| GDIIS_BFAC | 0.0 | Factor for biasing the GDIIS equations towards the latest vector |
| H-ANG | 0.20 | Default force constant for angles, which is further scaled with covalency screening functions |
| H-BND | 0.40 | Default force constant for bonds, which is further scaled with covalency screening functions |
| H-DIH | 0.01 | Default force constant for dihedrals, which is further scaled with covalency screening functions |
| H-IMP | 0.01 | Default force constant for improper dihedrals, which is further scaled with covalency screening functions |
| I_ADD_DUMMIES | 1 | Index to do (1) or do not (0) add dummy atoms for avoiding (nearly-)linear angles |
| ICREATE | 3 | Index which method to use for constructing the primitive coordinates |
| IDCVG | 1 | Index how to signal convergence: 1) check nr. of negative Hessian eigenvalues is correct and maximum component and rms value of gradient are less than the convergence criterium (see CVG_GRD) 3) same as 1, but both max. component of step and change in energy should be less than their respective convergence criteria (see CVG_STP and CVG_ENR) 2) same as 3, but only of the additional criteria has to be fulfilled |
| IDELOCAL | 1 | Kind of coordinates to use in the geometry optimization: 1) adapted delocalized coordinates 0) Cartesian coordinates |
| IDIIS | 3 | Kind of GDIIS equations to use: 0) original GDIIS 1) same as 0, but with Farkas-Schlegel rules applied 2) use gradient as error vector 3) same as 2, but with Farkas-Schlegel rules applied 4) use ÒnergyÓvector as error vector 5) same as 4, but with Farkas-Schlegel rules applied |
| IDREJECT | 5 | Index which GDIIS vector to ignore when Farkas-Schlegel rules enforced; the last vector is *never* ignored: 0) ignore vector with largest diagonal element of A-matrix 1) ignore vector with lowest weight in GDIIS solution 2) ignore vector with largest weight in GDIIS solution 3) ignore vector with largest overlap with last vector 4) ignore vector with smallest overlap with last vector 5) diagonalize A-matrix, make W-vector (Sum(i)[ Eig(i)*Vec(j,i)*Vec(j,i)]), and ignore vector with largest W |
| IDSTEP | 5 | Step to take: 1) RSO for minimizations, RFO (Baker) for TransitionStates 3) RFO (Baker) always 5) Generalized RSO (Swart) using image-function for TransitionStates |
| IEXCST | 1 | Number of excited state to use for numerical gradients By default for singlet excited state; triplet excited state can be used by adding ONLYTRIP keyword to EXCITATIONS block on input |
| IHOPT | 3 | Index for force constants method to use for initial Hessian: 0) Baker (0.5 bonds, 0.2 angles, 0.1 dihedrals) 1) Thomas Fischer 2) simplification of Lindh 3) Swart-Bickelhaupt scheme |
| IHUPD | -1 cq. 4 | Index for Hessian update scheme: -1 BFGS for inverse Hessian 1 BFGS for Hessian 2 Powell-symmetric-Broyden, PSB (for Transition States) 3 Murtagh-Sargent (Symmetric Rank-One, SR1) 4 Bofill weighted combi of PSB and SR1 (for Transition State) 5 Farkas-Schlegel weighted combi of BFGS and SR1 6 Bakken-Halgaker combi of BFGS and SR1 |
| ILINDH | -1 | Index to use adapted delocalized coordinates or not 0) do not use them >0) use them, and update them after ILINDH geom.iterations -1) use them, and do not update them |
| IMP_USE | 5 | Index to indicate which improper dihedrals to include |
| IQUILD_OUTPUT | 1 | Amount of output requested, debug output >=2 |
| IRESTART | 0 | Index if ADF jobs should restart from t21.files from previous geometry cycles |
| ITRUST | 0 | Index if dynamic trust radius should be used (1) or not (0) |
| MXDIIS | 5 | Maximum number of GDIIS vectors to use |
| MXGEO | 50 | Maximum number of geometry cycles (overrides value read from ITERATIONS in GEOMETRY block) |
| NR_REGIONS | 1 | Number of different regions for multi-level approach |
| NRLT | 0 | Number of LinearTransit steps |
| NUMGRAD | 0 | Index to use numerical gradients: 0) do not use numerical gradients 1) read energy from post-SCF METAGGA scheme, including hybrids; which functional to use is determined by SMETAGGA keyword 2) use standard ADF Total Bonding energy, includes hybrids and Spin-Orbit 3) excited state numerical gradient |
| RTRUST | 0.20 | Trust radius value |
| SMETAGGA | - | String for functional from METAGGA post-SCF scheme to use for numerical gradients, should be given exactly as on METAGGA output |
| THRESHOLD_LINDH | 0.30 | Threshold value of screening factor for including coordinate |
| TRUST_ALFA | 1.20 | Factor to increase trust radius with if energy change agrees with quadratic model prediction |
| TRUST_BETA | 0.70 | Factor to decrease trust radius with if energy change does not agree with quadratic model prediction |
| TRUST_GOOD | 0.80 | Minimum for correspondence between energy change and predicted change to increase trust radius |
| TRUST_RMIN | 0.40 | Maximum for correspondence between energy change and predicted change to decrease trust radius |
The other keywords that are printed in the output are for debug purposes, under development, or of technical nature.
