L103: Mode of optimization.
|0||Find local minimum.|
|1||Find a saddle point.|
|N||Find stationary point on the energy surface with N negative eigenvalues of the 2nd deriv. matrix.|
L107: Mode of search.
|0||Locate the maximum in the LST path.|
|1||Scan the LST path.|
|N000||Which approximation to make. Default is III for Tomasi (interlocking spheres) and IV for general surface.|
|1000||Apprx. I: Don’t Do Self-Polarization or “Compensation”|
|2000||Apprx. II: Do Self-Polarization, But No Compensation.|
|3000||Apprx. III: Do Self-Polarization and Compensation.|
|4000||Apprx. IV: Do III, and Allow Surface To “Relax” in Solution if no spheres…|
|N0000||Whether to evaluate densities using orbitals or density matrix. Default is to use density.|
L121: Time step, N*0.0001 fs, default 0.1.
L102, L103, L105, L107, L109, L113, L114: Maximum number of steps (or number of steps for an LST scan).
|0||NSTEP = Max(20,NVAR+10) (L103)|
|= Min(20,NVAR+10) (L102, L105, L109)|
|= Min(40,NVAR+20) (L113, L114)|
|N||NSTEP = N|
L103, L105, L109, L112, L113, L114: Convergence on the first derivative and estimated displacement for the optimization, RMS first derivative < ConvF, RMS Est. Displacement < ConvX = 4*ConvF. For L123, similar convergence control for the GS integrator.
|-1||ConvF = 1/600 Hartree/Bohr or Radian|
|0||ConvF = 0.0003 Hartree/Bohr or Radian|
|N||ConvF = N*10-6|
L116, L117: Convergence on electric field/charges.
|-1||Default value for optimizations: 10-7.|
|0||Default value for single-points: 10-5 in L116, 10-7 in L117.|
L123: Regular force/displacement convergence for GS2. For EulerPC, N/1000000 displacement conv.
L103, L109, L112: Maximum step size allowed during Opt.
|0||DXMAXT = 0.1 Bohr or Radian (L103, Estm or UnitFC).|
|= 0.3 Bohr or Radian (L103, Read or CalcFC).|
|= 0.2 Bohr or Radian (L105).|
|= 0.3 Bohr or Radian(L113, L114).|
|N||DXMAXT = 0.01 * N|
L117: General control.
|0||Which type of basin to use to partition the density isosurface. Default is 4.|
|3||Don’t Use Basins, Use only the Center of Nuclear Charge.|
|4||Use Interlocking Spheres.|
|N0||Order of Adam’s-Bashforth-Moulton (ABM) predictor-corrector method to use in solving diff. eqns. for the grad RHO or Vne trajectories. Default is 4; max is 9.|
|N00||Number of small steps per ABM step to be used in starting ABM and when “slow down” is needed in ABM. Default is 5.|
|N000||Which approximation to make. Default is III for Tomasi (interlocking spheres) and IV for general surface.|
|1000||Apprx. I – Don’t Do Self-Polarization or “Compensation”|
|2000||Apprx. II – Do Self-Polarization, But No Compensation.|
|3000||Apprx. III – Do Self-Polarization and Compensation.|
|4000||Apprx. IV – Do III, and Allow Surface To “Relax” in Solution if no spheres…|
|N0000||Whether to evaluate densities using orbitals or density matrix. Default is to use density.|
L121: Time step, N*0.0001 fs, if N>0, -N*0.0001 au if N<0.
L103: Use of Trust radius.
|0||Whether to update trust radius (DXMaxT, default Yes). Default is Yes for minima, no for TS.|
|00||Whether to scale or search the sphere when reducing the step size to the trust radius. Default search for minima, scale for transition states.|
L106: Whether to use symmetry to reduce the number of L110 displacements.
|10||Do not use symmetry to skip steps back.|
|100||Do not use symmetry to skip equivalent atoms|
L107: Whether to maintain symmetry along the search path.
L117: Whether to delete points which are too close together and how close to get to the iso surface in search.
|0||No; Approx. 1.0 D-6 (N=20)|
|1||Yes, using a default criterion (0.05 Angstroms).|
|-N||Yes, using a (10-N Angstroms) criteria: 2.0-N.|
L121: Whether to read in initial velocities.
|0||Default (same as 1).|
|1||Generate random initial velocity.|
|2||Read in initial Cartesian velocity (Bohr/sec).|
|3||Read in initial MW Cartesian velocity (sqrt(amu)*Bohr/sec).|
L103, L105, L109, L112, L113, L114: Input of initial Hessian. All values must be in atomic units (Hartree, Bohr, and radians).
|0||Use defaults (not valid for L109).|
|1||Read ((FC(I,J),J=1,I),I=1,NVAR) (8F10.6) (L103 only).|
|2||Read I,J,FC(I,J) (5I3,F20.0) (L103 only). End with a blank card.|
|3||Read from checkpoint file in internal coordinates.|
|4||Second derivative matrix calculated analytically. (Not valid for L109).|
|5||Read Cartesian forces and force constants from the checkpoint file are converted to internal coordinates.|
|6||Read Cartesian forces followed by Cartesian force constants (both in format 6F12.8) from input stream, followed by a blank line.|
|7||Use semi-empirical force constants.|
|8||Use unit matrix (default for L105; only recognized by 103).|
|9||Estimate force constants using valence force field.|
|10||Use unit matrix throughout.|
L103: Test of curvature. Bomb the job if the second derivative matrix has the wrong # of negative eigenvalues.
|0||Default (Test for z-matrix or Cartesian TS but not for LST/QST or for minimum).|
L117: Step size for ABM method in Trudge for isodensity method.
L103: Optimization control parameters.
|0||Use default values.|
|1||Read in new values for all parameters (see INITBS).|
L103, L113, L114, L115, L123: Type of Hessian Update.
|0||Default (9 for L103 minimization, 7 for L103 TS, D2Corr and L115, Powell for L113 and L114, Bofill in L123).|
|1||Powell (not in L103).|
|2||BFGS (not in L103).|
|3||BFGS, safeguarding positive definiteness (not in L103 or L115).|
|4||D2Corr (New, only in L103 and L115).|
|5||D2Corr (Old, only in L103 and L115).|
|7||D2Corr (Bofill Powell+MS for transition states).|
|8||D2Corr (No update, use initial Hessian).|
|9||D2Corr (New if energy rises, otherwise BFGS).|
L118: Integration method.
L121: Multi-time step parameter (NDtrC,NDtrP).
|0||No multi-time stepping.|
|NN||Iterate density constraints NN times per step.|
|MM00||Do gradient once every MM steps.|
L123: Hessian update.
|1||Murtagh-Sargent (SR1) update.|
|2||Powell-symmetric-Broyden (PSB) update.|
|5||No update (keep old Hessian).|
L103: Maximum number of bad steps to allow before doing a linear minimization (i.e., no quadratic step).
|0||Default (0 for TS, 1 for minima).|
|N||Allow N — linear only starts with the N+1st.|
L103, L109: Abort if derivatives too large.
|-1 or 0||No force test at all.|
|N||FMAXT = 0.1 * N.|
L103, L113, L114: Maximum allowable magnitude of the eigenvalues of the second derivative matrix. If the limit is exceeded, the size of the eigenvalue is reduced to the maximum, and processing continues.
|0||EIGMAX = 25.0 Hartree / Bohr2 or Radian2|
|N||EIGMAX = 0.1 * N|
L103, L113, L114: Minimum allowable magnitude of the eigenvalues of the second derivative matrix. Similar to IOp(16).
|0||EIGMIN = 0.0001.|
|N||EIGMIN = 1. / N.|
L103: Coordinate system.
|1||Second derivatives will be computed as directed on the variable definition cards. No optimization will occur.|
|10||Do optimization in Cartesian coordinates.|
|20||Do full optimization in redundant internal coordinates.|
|30||Do full optimization in pruned distance matrix coordinates.|
|40||Do optimization in z-matrix coordinates.|
|50||Do full optimization in redundant internal coordinates with large molecular tools.|
|100||Read the AddRedundant input section for each structure.|
|1000||Do not define H-bonds (default).|
|2000||Define H-bonds with no related coordinates.|
|3000||Define H-bonds and related coordinates.|
|10000||Reduce the number of redundant internals.|
|20000||Define all redundant internals.|
|100000||Old definition of redundant internals.|
|1000000||Skip MM atoms in internal coordinate definitions and do microiterations the old way, in L103.|
|2000000||Include MM atoms in internal coordinate definitions (no microiterations).|
|3000000||Skip MM atoms in internal coordinate definitions and do microiterations the new way, in L120.|
|4000000||Microiterations for pure MM, done in L402.|
L103: Search selection.
|0||Default (same as 6).|
|2||Linear and steepest descent.|
|3||Steepest descent and linear only when essential.|
|4||Quadratic if curvature is correct; RFO if not. Linear as usual.|
|5||Quadratic if curvature is correct; RFO if not. No linear search.|
|6||RFO and linear.|
|7||RFO without linear.|
|8||Newton-Raphson and linear.|
|10||GDIIS and linear.|
L113, L114: Search Selection.
|0||P-RFO or RFO step only (Default).|
|1||P-RFO or RFO step for “wrong” Hessian otherwise Newton Raphson.|
L101, L106, L108, L109, L110: Input units.
L103, L113, L114: Expert switch.
|1||Expert mode. Certain cutoffs used to control the optimization will be relaxed. These include FMAXT, DXMAXT, EIGMAX and EIGMIN.|
L107: Whether to reorder coordinates for maximum coincidence.
|1||Assume reactant order equals product order.|
|2||Read in a re-ordering vector from the input.|
L115/L123: Kind of search.
|0||Both directions and generate search vector.|
|1||Forward direction and generates vector.|
|2||Backward direction and generates vector.|
|3||Both directions and generates vector.|
|4||Forward direction and reads vector 8F10.6.|
|5||Forward direction and reads vector 8F10.6.|
|6||Backward direction and reads vector 8F10.6.|
|7||Both directions and reads vector 8F10.6.|
No longer used.
Whether to round tetrahedral angles.
|1||Yes, round angles within 0.001 degree.|
Whether SCRF is used with numerical polarizability.
|1||Yes, the field in /Gen/ must be cleared each time.|
Accuracy of function being optimized:
|-NNMM||Energy 10-NN, Gradient 10-MM.|
|-1||Read in values.|
|0||Default (same as 1).|
|1||Normal accuracy for HF (energy and gradient both 1.d-7).|
|2||Accuracy for DFT with SG1 grid (Energy 1.d-5, gradient 1.d-4).|
|3||Fine grid accuracy for DFT (Energy 1.d-7, gradient 1.d-6).|
|4||Ultrafine accuracy (E 1.d-7, G 1.d-6).|
|5||Superfine accuracy (E 1.d-7, G 1.d-7).|
|6||UltraFine+PCM accuracy (E 5.d-5, G 5.d-6)|
= IJKL (i.e. 1000*I+100*J+10*K+L).
Transition state searching using QST and redundant internal coordinates
|L = 0,1||Input one structure, either initial guess of the minimizing structure or transition structure without QST.|
|L = 2||Input 2 structures. The first one is the reactant, the second one is the product. The union of the two redundant coordinates is taken as the redundant coordinates for the TS. The values of the TS coordinate are estimated by interpolating the structure of R and P. R and Pare used to guide the QST optimization of the TS.|
|L = 3||Input 3 structures. The first one is the reactant the second one is the product. The third one is the initial guess of the transition structure. R and P are used to guide the QST optimization of the TS.|
|K = 1-9||Interpolation of initial guess of TS between R and P (TS = 0.1*J*R + 0.1*(10-J)*P, default J=5).|
|J = 1||LST constraint in internals.|
|J = 2||QST constraint in internals.|
|J = 3||LST constraint in distance matrix space.|
|J = 4||QST constraint in distance matrix space.|
|I = 0-9||Control parameters for climbing phase of QST (e.g. QSTRad = 0.01*I, default QSTrad = 0.05).|
L103: Number of translations and rotations to remove during redundant coordinate transformations.
|-1||Normal (6 or 5 for linear molecules).|
|0||Default, same as -1.|
L101: Specification of nuclear centers.
|1||By direct coordinate input (must set IOp(29) in L202).|
|2||Get z-matrix and variables from the checkpoint file.|
|3||Get Cartesian coordinates only from the checkpoint file.|
|4||By model builder, model A.|
|5||By model builder, model B.|
|6||Get z-matrix from the checkpoint file, but read new values for some variables from the input stream.|
|7||Get all input (title, charge and multiplicity, structure) from the checkpoint file.|
|10||Print details of the model-building process.|
|000||Default (same as 100).|
|100||Do not abort job if model builder generates a z-matrix with too many variables.|
|200||Abort job if model builder generates a z-matrix with too many variables.|
|1000||Read optimization flags in format 50L1 after the z-matrix.|
|2000||Set all optimization flags to optimize.|
|3000||Purge flags except the frozen variables.|
|4000||Rebuild the coordinate system.|
|5000||(2+3) Purge all flags but keep the coordinate definition.|
|6000||Generate new redundant coordinates, reading an input section selecting frozen and optimized atoms.|
|7000||Mark all internal coordinates as frozen before handling ModRed input|
|00000||Default, same as 10000.|
|10000||Mark z-matrix constants as frozen variables rather than wired-in constants.|
|20000||Do not retain symbolic constants.|
|100000||Generate a symbolic z-matrix using all Cartesians if none is present on the checkpoint file (a hack to make IRCs work with Cartesian input).|
|200000||Same as 1, but retain the redundant internal coordinate definitions.|
|1000000||Get input type or chk file name to read from input stream; title and charge/multiplicity for each structure read from input.|
|2000000||Read input type for each structure from input stream; title and charge/multiplicity are those of last chk file read.|
|9000000||Same as 0000000.|
|00000000||Default (read one set of charge/multiplicity
pairs unless both NFrag and ONIOM are set).
|10000000||Read ONIOM charge/multiplicity pairs if reading
any. Fragment values will be defaulted from the supermolecule.
|20000000||Read fragment charge/multiplicity pairs if reading any. ONIOM model system values will be defaulted from the real system.|
|30000000||Read two lines, with ONIOM followed by fragment values.|
L103: Are the read-write files to be updated? This option is set for the last call to 103 in frequency calculations in order to preserve the values of the variables for archiving. It also suppresses error termination on large gradients.
|1||No, print internal coordinate step but don’t set up for microiterations and don’t update the RWF.|
|2||Set up for step but don’t update coordinates; for QM/MM iterative frequencies.|
L101, L102, L103, L106, L109, L110, L113, L114: Debug print.
L101, L102, L103: Debug + Dump print.
|1||First point of a restart. Get geometry, wavefunction, etc. from the checkpoint file.|
|0||Normal checkpoint of optimization.|
L103, L106, L107, L108, L109, L110, L111, and L112: Entry control option (Not by L102 and L105).
|0||Continuation of run.|
|N>1||In L103: Initial entry of guided optimization using N levels.|
|N0||In L106: differentiate Nth derivatives once. In L110 and L111: differentiate energy N times.|
|000||In L106: differentiate with respect to nuclear coordinates.|
|100||In L106: differentiate with respect to electric field.|
|200||In L106: differentiate with respect to field and nuclear.|
|1000||In L106: Save original forces and force constants.|
|00000||In L106: Assume all quantities available at the central point will also be computed at displaced points.|
|10000||In L106: No analytic nuclear coordinate derivatives will be done at displaced points, even though they were done at the central point.|
|000000||L106 control of number of diff. steps.|
|100000||Do 2-point differentiation (one step each way).|
|200000||Do 4-point differentiation (two steps each way).|
|1000000||Differentiate with respect to translation vectors for PBC for elasticity.|
|2000000||Do not differentiate with respect to translation vectors.|
L106, L109, L110, L111: Step size control for numerical differentiation.
L115: Path step size.
|0||Use internal default (0.001 Angstroms and 0.001/3 au E-field in L106, 0.005 Å in L109, 0.01 Angstrom in L110, 0.001 au in L111).|
|N||Use step-size of 0.0001*N (angstroms in L106, L109, L110, electric field au in L111). In L106, the electric field step will be 3x smaller.|
|-1||Read step size (up to 2 for L106, 1 for others), free-format.|
|-N>1||Use step-size of 0.0001*N atomic units everywhere.|
|0||Default (0.1 Bohr, except 0.075 Bohr for EulerPC, or original value if restart. DVV default is 0.25 fs).|
|N<0||Supplied step size is in units of sqrt(amu)*Bohr.|
|N>0||Supplied step size is in units of Bohr.|
L113, L114: Hessian recalculation.
|-1||Pick up analytic second derivatives every time.|
|0||Just update. The default, except for CalcAll.|
|N||Recalculate the Hessian every N steps.|
L116: Whether to read initial E-field.
|0||Start with 0.0.|
|1||Read from checkpoint file.|
|2||Read from input stream.|
L123: Truncation error threshold for the modified BS integration routine (EPS).
|0||Default (10-8 Bohr).|
Take previous geometry from checkpoint file:
|N > 0||Nth point of geometry optimization (z-matrix only). Converted to -(N+1) if no z-matrix.|
|N < 0||Nth geometry on trajectory file.|
L103, L115, L118, L123: Number of points along the reaction path in each direction, or maximum number of points in one trajectory. Default 10 for IRC, 100 for trajectory.
L117: Cutoff to be used in evaluating densities.
L116: Extent of Reaction Field.
L117: How to define Radii.
|0||Default is 11.|
|1||Use internally stored Radii, centers will be on atoms.|
|2||Read-in centers and radii on cards.|
|10||Force Merz-Kollman radii (Default).|
|20||Force CHELP (Francl) recommended radii.|
|30||Force CHELPG (Breneman) recommended radii.|
|100||Read in replacement radii for selected atom types as pairs (IAn,Rad) or (Symbol,Rad), terminated by a blank line.|
|200||Read in replacement radii for selected atoms as pairs (I,Rad), terminated by a blank line.|
Initial radius of spheres to be placed around attractors to “capture” the gradient trajectories. The final radius is then automatically optimized separately for each atom.
L115, L123, and L125: IRC Type.
|0||Optimization coordinates (Default 3 in L15 and L123, 2 in L125).|
|2||Internal (NYI in L123).|
|3||Mass-weighted Cartesian (NYI in L125).|
|M0||Initial interpolation in L125 (default 2).|
L117: Maximum distance between a nucleus and its portion of the isosurface – used in Trudge only to eliminate, from the outset, points which clearly lie in another basin. This parameter should be chosen with the parameter Cont in mind:
|NM||N.M au = NM/10.|
L121: Seed for random number generator (ISeed).
|-1||Use system time initialize iseed (Note each run will give different results).|
|0||Use default seed value (ISeed = 398465).|
|N||Set random number seed to N.|
|00||Which IRC integrator to use. Default = 3, except 6 for ONIOM QuadMac/Micro or 1 for GradientOnly.|
|10||Coordinate driving schemes.|
|0xx||Is the integration being done on an empirical surface? Default=2.|
|1xx||Yes, this is an empirical surface. The energies and derivatives required for the IRC integration are NOT evaluated in this link. Instead it is assumed that an external program communicates the appropriate values with Link 402, etc. Also, the force constant matrix, when needed, is simply diagonalized, i.e. translation and rotation projections are NOT used. Also, all atomic masses are set to 1.|
|0xxx||Order of magnitude for the step size relative to the integer value given with the StepSize=N option on the route line — IOp(1/39). Default=2.|
|Nxxx||Integration step size is taken as IOp(1/39)*10-N.|
|0xxxx||Whether or not energies reported in the final summary table should be given relative to the TS energy. Default=1.|
|0xxxxx||Whether or not statistics over coordinates should be converted to Angstoms/Degrees when reported in the summary table. Default=1.|
|0xxxxxx||Should a URVA input file be written? Default=2.|
|0xxxxxxx||Should IRC data besaved to the PES data structure file? Default=1.|
|0xxxxxxxx||When second-order methods are employed, should the Newton-Raphson step test be carried out? Default=1.|
Order of multipoles in numerical SCRF.
Number of redundant internal coordinates to allow for.
|20||Include zero-point energy.|
Options to IRC path relaxation (IJKL).
|L||2/1 don’t/do optimize reactant structure. Default: 1.|
|K||2/1 don’t/do optimize product structure. Default: 1.|
|J||3/2/1 don’t/QST3/QST2 optimize TS structure (for QST input). Default: 1.|
|I||2/1 unimolecular/bimolecular reaction. Default: unimolecular.|
L101 and L120: Type of ONIOM calculation.
|0/1||One layer, normal calculation.|
|10||Include electrostatics in model systems using MM charges (in case of three-layer ONIOM, this includes the charges in both the small model and the intermediate model system).|
|20||No electrostatics included in the model systems.|
|30||As 10, but exclude the MM charges in the calculations on the smallest model system in case of a three-layer calculation.|
|40||As 10, but exclude the MM charges in the calculations on the intermediate model system in case of a three-layer calculation.|
|100||Do full square for testing.|
|N000||Use atomic charge type N-1 during microiterations. The default is MK charges.|
|M0000||Type of link atoms for the MM calculation in QM/MM.|
|L00000||Whether to read additional charges with electronic embedding.|
|K000000||Whether to create new entries in Common/Mol for the link atoms.|
L120: Action of each invocation of L120.
|1||Set up point MM on RWF from initial data.|
|2||Set up point MM on RWF from initial data and restore point MM on checkpoint file if ONIOM data is present there.|
|3||Restore point M from data on the RWF.|
|5||Integrate energy and gradient.|
|6||Integrate energy, gradient, and Hessian.|
|7||Restore point MM from RWF but do not create a new model system.|
|NN0||Save necessary information (some RWF’s, energy, gradients, Hessian) of point NN of the ONIOM grid. NN = MaxLev2 + 1 (currently 17) to restore real system.|
|MM000||Next point to do is MM.|
Whether to recover initial energy during IRCMax from checkpoint file.
L103: Options for GDIIS. ICos*1000+IChkC*100+IMix*10+Method form.
L115: IRC optimization.
|0||Default, use gradients to find the next geometry.|
|1||Use displacements to find the next geometry.|
Set of atom type names to parse.
|3||Amber allowing any symbol, for use with parameters in input stream.|
Whether to produce connectivity.
|0||Default (4 if reading geometry from checkpoint file and connectivity is there, otherwise 3).|
|2||Yes, read from input stream.|
|3||Yes, generate connectivity.|
|4||Yes, read from checkpoint file.|
|5||Yes, read from RWF file.|
|100||Connectivity input is in terms of z-matrix entries, including dummy atoms.|
L115: IRCMax control.
|1||Do IRC rather than IRCMax.|
|10||Store compound energy; default for IRCMax.|
|20||Zero-point energies are available during IRCMax.|
L103: Update of coordinates.
|1||New versions (RedCar/RedQ2X); fall back to ORedCr/RedQX1 if RedCar fails.|
|2||Old version (ORedCr/RedQX).|
|3||Old version (ORedCr/RedQX1).|
|4||New version (ORedCr/RedQ2X) but fall back to ORedCr/RedQX if RedCar fails.|
|MMMM0||IAprBG in Red2BG.|
|10||Re-use eigenvectors of G only if exact.|
|20||Re-use eigenvectors of G if they are linearly independent.|
|30||Test old eigenvectors of G but don’t re-use them.|
|40||Don’t look at old eigenvectors.|
|50||Re-use eigenvectors of G if the RMS of the elements of the new G in the old null space is less than the threshold.|
|NN00||RMS < 10-N, default 4.|
|10000||Form G-inverse from the B eigen-values/vectors.|
|20000||Form G-inverse directly from G.|
|30000||Do G- via diagonalization of G (NYI).|
|40000||Do G- via SVD on B, returning only the eigenvectors with nontrivial eigenvalues.|
Interpret extra integer and fp values in z-matrix as scan information.
How ONIOM should leave the RWF at the end of each geometry.
|1||Normal: leave the RWF set up for the low-level calculation on the real system.|
|2||MOMM: leave the RWF set up for the real system, but with NBasis and NBsUse for the high-level calculation on the model system. Useful for treating the full system as having electrons only on the QM atoms. This is really a hack for two layer QM:MM ONIOM ADMP and should probably be generalized to behave like an ONIOM-PCM-A case.|
|3||Lowest level is MO, but normal setup at end.|
|00||Default (10, but 20 if doing EE microiterations).|
|10||Leave the charges file (605) from the best calculation that produced one.|
|20||Leave 605 in its normal state (present if from real, low-level).|
|1NN||Force use of new ghost atoms (default).|
|2NN||Force use of old ghost atoms.|
Step in counterpoise calculation.
|LMM||L: order of derivatives: 1 = Energy, 2 = Gradient,…|
|MM: 0 = Supermolecule, 1-NFrag = Fragments with ghost atoms,|
|NFrag+1-2*NFrag = lone fragments.|
Molecular mechanics force field selection.
|000||Use only hard-wired.|
|100||Use soft and hard-wired, hard-wired has priority.|
|200||Use soft and hard-wired, soft has priority.|
|300||Use only soft. Lowest 2 digits then have no meaning.|
|0000||Do not read modifications to parameter set.|
|1000||Read modifications to parameter set.|
|00000||With soft parameters, abort when different parameters match to the same degree.|
|10000||Use the first when there are equivalent matches.|
|20000||Use the last when there are equivalent matches.|
If IOp(67) = 3, then the default is to apply soft parameters with higher priority.
Control of which terms are included in MM, corresponding to the ‘classes’ in FncInf.
|0||Do all (default).|
Whether to generate QEQ charges, over-write the values in AtChMM, or to use the values already there.
|0||Default (2, 1 ⇒ 221).|
|1||Do QEq here in GenChg.|
|2||Don’t do QEq.|
|3||Generate charges here using QEqN.|
|10||Do for atoms which were not explicitly typed.|
|20||Do for all atoms regardless of typing.|
|100||Do for atoms which have charge specified or defaulted to 0.|
|200||Do for all atoms regardless of initial charge.|
|MMMMM000||IType passed to QEq.|
Source of MM parameters.
|0||Default: 2 if reading geometry from checkpoint file, else 1.|
|1||Generate here, reading from input if requested by IOp(64).|
|2||Copy from checkpoint file.|
|3||Pick up non-standard parameters from checkpoint file.|
L118: Type of sampling (Nact).
|0||Default (same as 3).|
|2||Classical microcanonical normal mode sampling.|
|3||Fixed normal mode energy.|
|4||Local mode sampling (thermal sampling based on RTemp).|
|Currently 0, 2, 3 and 4 are working.|
|10||Read in Hessian from checkpoint for initial sampling.|
L124: SCRF flag.
|IJKLLMM||See comments in overlay 3.|
|00000000||Default (same as 2).|
|10000000||Do the 1st iteration in gas-phase.|
|20000000||Do the 1st iteration in solution.|
L103: How often to calculate analyic 2nd derivatives.
|0||Default (every cycle if IOp(10)=4).|
|N||Every Nth geometry, starting with the initial one.|
L115: Whether to print out input files for each structure along an IRC.
L118: Hessian update.
|-2||Gradient+Hessian, but never calculate full H (only updates).|
|0||Full Hessian at every step.|
|NN||Try to do NN updates between full Hessians.|
|000||Default updating (same as 300).|
|100||SR1 Hessian updating algorithm.|
|200||PSB Hessian updating algorithm.|
|300||Bofill’s Hessian updating algorithm.|
|400||Sqrt(Bofill) Hessian updating algorithm.|
|0000||Default (same as 1000).|
|1000||Reintegrated updated steps.|
L123: Hessian calculation.
|0||Either only update or CalcAll as determined by IOp(10).|
|N||Recalculate analytic Hessian every Nth calculation.|
L121: Lagrangian constrain method for ADMP (ICType).
|Half*Gamma*Tr[(P*P-P)2] + Lambda*[Tr(P)-Ne] + Eta*Tr(P*P-P)|
|0||Default same as 7 if no mass-weighting (IOp(76) < 0). Same as 10 if mass-weighting (IOp(76) > 0).|
|1||Use Lambda and Eta only. (Gamma=0).|
|2||Use Lambda, Eta, Gamma. Gamma = .2.|
|3||Use Lambda, Eta, Gamma. Gamma = 1. Constraints for scalar mass case.|
|4||Use exact constraint Sum(ij)[Vij*(P2-P)ij].|
|5-7||Iterative Scheme same as 4. Different initial guesses. 7 is default for scalar mass case. Constraints for tensorial mass.|
|8-11||Mass-weighting constraints. Documentation may be found in DVelV1. 10 is default.|
L124: Solvent type for external iteration PCM. (ISolv).
L123: Whether to compute projected frequencies: 0/1/2 Default (No)/No/Yes.
L118 and L121: Initial Kinetic energy of the Nuclei (EStrtC).
|0||Default (.1 Hartree).|
Charge scaling for charge embedding in ONIOM. IJKLMN 6th through 1st nearest neighbors of current layer scaled by I*0.2, J*0.2, etc. 0 Þ 5³ IAtTyp=6 (no scaling); all layers are scaled by at least as much as ones farther out. The default is 500.
|M||Factor for charges one bond away from link atom.|
|K00||Factor for charges three bonds away from link atom. IJ etc.|
|The actual factors used for each value of IAtTyp are:|
ADMP control flag (ICntrl).
|1||Read converged density at every step.|
|2||Fix the nuclear coordinates.|
|3||Test time reversibility (MaxStp must be even).|
|10||Read stopping parameters from input.|
|20||Do not read stopping parameters.|
Fictitious electron mass (EMass). Format of input: +/- XXXXZYYYY.
|IOp(1/76) > 0 YYYY*.0001 amu. MW core functions more than valence functions.|
|IOp(1/76) < 0 YYYY*.0001 amu. Use uniform scaling for all basis functions.|
|(Note YYYY > 9999 makes no sense).|
|Z||Mass-weighting option. If IOp(76) < 0, Z is meaningless.|
|XXXX||If PBC: Mass of Box Coordinates (BoxMas) = XXXX*.0001 AMU BoxMas=0|
|Box coordinates not propagated (default).|
Initial Kinetic energy of the density matrix (EStrtP) (For UHF, Alpha and Beta each get half this energy) and Option Number to compute initial kinetic energy. Format of Input: XXYYYY (six digits).
IWType = XX
N = YYYY
(For UHF, Alpha and Beta each get half this energy).
|0||Default (0.0 Hartree).|
|N>0||N*micro-Hartree IWType is used to figure out how the initial velocity is computed (in gnvelp).
If XXYYYY < 0: Initial velocity = 0.0 Hartree (i.e., currently same as N=0 above).
|-N||Sparse here with cutoff 10-N, full elsewhere.|
|0||Use full matrices or sparse based on standard settings.|
|1||Use sparse fixed form.|
L115: IRCMax convergence.
L118, L121: Stopping Criteria.
|0||Default, do not analyze pure rotation and vibration for polyatomic molecules.|
|1||Do pure rotational and harmonic normal mode analysis for polyatomic molecule; EBK theory for diatomic vibrational analysis (require equilibrium information for each of the polyatomic molecules from saved checkpoint files and Morse parameters for diatomic molecule).|
|2||Do pure rotational and harmonic normal mode analysis for polyatomic molecule; local harmonic vibrational analysis for diatomic molecule (require equilibrium information for each of the fragments from saved checkpoint files).|
|3||Do pure rotational analysis and select the best normal mode analysis methods (harmonic and anharmonic) for polyatomic molecule; local harmonic vibrational analysis for diatomic molecule (require equilibrium information for each of the fragments from saved checkpoint files).|
|00||Default, use default stopping criteria.|
|10||Use user specified stopping criteria.|
L106: 0/1 Cartesian/Normal mode/ Internal coordinate differentiation. 2 is NYI.
L118: = 1 to suppress the 5th order correction after surface hop has been made in Trajectory Surface Hopping calculations. Needs also IOp(10/80 = 1)
L121: Nuclear Kinetic Energy Thermostat Option (currently only velocity scaling is implemented).
|11XXXXX||Velocity scaling, but only for the first XXXXX simulation steps. (This option is useful, if thermostating is only required during equilibration.)|
|1000000||Velocity scaling, all the way through the simulation.|
Nuclear KE thermostat in ADMP — temperature is checked and scaled every IOp(81) steps.
L121: Temperature for nuclear KE thermostat.
Whether to read in frequencies for electric and magnetic perturbations.
|1||Yes unless geom=allcheck.|
|3||Yes, even if geom=allcheck.|
|10||Ensure that the static case is done, by putting a zero frequency at the beginning.|
|20||Do not put a zero frequency at the beginning.|
|100||Sort the frequencies into increasing order.|
|200||Do not sort the frequencies (for debugging).|
Differentiation of frequency-dependent properties.
|N||Mask for which properties on file 721 will be differentiated.|
Band gap calculation in PBC ADMP.
|1||Diagonalize Fock matrix to get band gap, evolution, etc.|
Printing for NMR for ONIOM.
|1||Print tensors and eigenvalues.|
|2||Print eigenvectors as well.|
ONIOM integration of density.
|0||Do not integrate.|
|1||Integrate current densities.|
|2||Integrate densities specified by following digits:|
|K0||Density to use from gridpoint 1|
|L00||Density to use from gridpoint 2|
|Values for K, L, M, etc.:|
|1: MP first order|
|5: CI one-particle|
|8: Correct to second order|
Whether to read in atomic masses (isotopes).
|0||Default (1 if geometry read from input, 4 if geometry read from checkpoint)|
|1||Use most abundant isotopes.|
|2||Read isotopes from input. The temperature and pressure are read first, for backwards compatibility.|
|3||Read isotopes from RWF.|
|4||Read isotopes from checkpoint.|
|5||(Generated internally) Isotopes were read from chk file during Guess=Input.|
Maximum allowed deviation from average nuclear KE during ADMP, in Kelvin.
To read in the velocity in Cartesian coordinates.
Nuclear Kinetic Energy Thermostat Option. Average energy (in micro-Hartree) to be maintained during simulation, as required by IOp(80).
Thermostat Option. Maximum allowed deviation from average nuclear KE specified in IOp(81). Also in micro-Hartree.
QM/MM TS vector guess.
|1||Retrieve from checkpoint file if available, otherwise diagonalize QM Hessian or read from input.|
|2||Do not try to retrieve from checkpoint file.|
|10||Diagonalize QM contribution to Hessian.|
|20||Read from input.|
|N00||How to deal with ‘suspicious RFO solutions’ (default is 1).|
|1. Just take the step.|
|2. Check if there is an eigenvector with wrong curvature. If there is, flip its eigenvalue.|
|3. Check if there is an eigenvector with wrong curvature. If there is, take a small step into this direction, followed by a linear search. This should step out (or stay in) the wrong region, and fix the eigenvalue.|
Davidson control for quadratic micro-iterations.
|OP||Number of initial guess vectors (4).|
|MN00||Iteration to scale down number of vectors (5).|
|KL0000||Factor to scale down with; 1 for no scaling (2).|
|J000000||Whether to do geometry steps when the CG is done (2).|
|I0000000||Whether to re-use previous RFO solution or to regenerate guess (1).|
|H00000000||Whether (1, default) or not (2) to add 0,…,0,1 guess vector.|
RFO/Davidson control for quadratic micro-iterations.
|LLL00||<0: Regular Davidson.|
|0: Only check convergence on first vector, and iterate the lowest root only. Use all the intermediate vectors.|
|>0: Only check convergence on first vector, and iterate the new vectors LLL times with the explicit last row/column. This is specifically appropriate for RFO. The last row/column of the Hessian comes after the diagonal elements.|
Options for generating initial guess vectors for RFO/Davidson diagonalization in coupled QM/MM macro steps. Note that other RFO/Davidson diagonalization controls for coupled QM/MM macro steps are available in IOp(97). Format of input: GHIJKLLMM.
|MM||Number of initial guess vectors to get from CG steps. The default is 0.|
|LL||Number of initial guess vectors from the diagonal of the QM block (4). The default is 4.|
|K||Add 0,…,0,1 guess vector?|
|0||Default: K = 1;|
|J||Add the gradient vector to the guesses?|
|I||Pre-diagonalize a Hessian/RFO matrix without non-bonding contributions? Note that this control is only valid for IOp(98) > 3; otherwise, I is ignored.|
|H||Scale factor for the size of the Davidson sub-space in early iterations.|
|G||Number of vectors to solve using Davidson diagonization.|
RFO/Davidson control for coupled QM/MM macro step. Note that other RFO/Davidson diagonalization conrols for coupled QM/MM macro steps are available in IOp(96). Format of input: GHIJKLMM.
|MM||Convergence in Davidson iterations. Convergence is set to 10-MM. The default value is MM=5.|
|L||What is being diagonalized? This option is set explicitly in subroutines before calling the Davidson diagonalization code. Therefore, the value set in this IOp is ignored and serves only as a place holder.|
|1||the augmented-Hessian/RFO matrix|
|K||Check convergence on which roots?|
|0||Default: For L=0, K=2; For L=1, K=1|
|1||Check convergence on lowest root only.|
|2||Check convergence on all roots.|
|J||Appears to be unused.|
|I||Number of Davidson iterations to store.|
|0||Default: Keep all iterations.|
|1||Keep only the last iteration.|
|H||Number of new vectors to create in each Davidson iteration.|
|0||Default: For L=0, H=1; For L=1, H=2.|
|1||Iterate all roots/vectors.|
|2||Iterate lowest root/vector only up to the maximum number of iterations that are default in the Davidson code (ignores J above) and keeping vectors from all iteratations (ignores I above).|
|3||Iterate lowest root/vector only. Note that this option is essentially the same as H=2, though J and I option settings are honored.|
|G||Initial approximation to use for Davidson diagonization.|
|1||Use a diagonal Hessian approximation together with the gradient vector. This is best used in RFO applications|
|2||Use the inverted Hessian for the QM block|
|3||Use a diagonal Hessian approximation.|
Control of quadratic micro-iterations and coupled QM/MM quadratic macro step.
|<0||Do not use dynamic convergence criteria for the micro-iterations.|
|1||Regular non-coupled macro step.|
|2||Coupled macro step, full diagonalization.|
|3||Coupled macro step, direct /w full Hessian in core.|
|4||Coupled macro step, direct /w MM Hessian in core.|
|5||Coupled macro step, fully direct.|
|6||Go through the QuadMac machinery, but use the fully integrated ONIOM Hessian to calculate the Hessian-vector products. Switch to regular micro-iterations at points without analytic second derivatives.|
|7||Fully quadratic at 2nd derivative points (1st in CalcFC, all in CalcAll), QuadMac with integrated Hessian at non-2nd derivative points.|
|20||Quadratic micro-iterations, full diagonalization.|
|30||Quadratic micro-iterations, direct with prepared Hessian in core.|
|40||Quadratic micro-iterations, direct with raw MM Hessian in core.|
|50||Quadratic micro-iterations, fully direct.|
Accuracy used for the non-bonded interactions in the Hessian-vector product calculations in the fully direct algorithms. Setting this IOp does not affect the MM energy and gradient calculations; only the direct evaluation in the QuadMac optimization step. When IOp(99) < 0, the full accuracy is used.
|MM||Maximum multipole level (8)|
|LLL00||Box size in FMM (12)|
|KKK00000||Cutoff in van der Waals (30)|
L115, L118: Phase control in N1, N2, N3, N4.
|00||Default (Same as 10).|
|0||Default (Same as 2).|
|2||Do not use DVV.|
|00||Default (Same as 10).|
|10||Follow the rxn path in the forward direction|
|20||Follow the rxn path in the reverse direction.|
|000||Default (Same as 200).|
|100||Time step correction not used.|
|200||Time step correction used but not to recalculate current DVV step.|
|300||Time step correction used and current DVV step recalculated.|
|0000||Default (Same as 1000).|
|1000||Use DVV stopping criteria.|
|2000||Do NOT use DVV stopping criteria|
Damping constant for DVV Dynamic Reaction Path following (v0).
|0||Default v0 = 0.04 (N=400).|
|N||v0 is set to N*0.0001.|
Error tolerance for DVV time step correction (Error).
|0||Default Error = 0.003 (N=30).|
|N||Error = N*0.0001.|
Gradient magnitude for DVV stopping criteria (Crit1).
|0||Default (N = 15).|
|<0||Turn off this test.|
Force-velocity angle for DVV stopping criteria (Crit2).
|0||Default (90 Degrees).|
|<0||Turn off this test.|
|N||Use N Degrees.|
Scaling of rigid fragment steps during microiterations.
|0||Do not scale.|
|1||Scale with 1/NRA (NRA = number of atoms in fragment).|
|2||Scale with 1/Sqrt(NRA).|
|-n||Scale with 1/n.|
L103: Step-size to use with steepest descent when L103 is having trouble.
|-N||Scale up to RMS step of N/1000 if DXRMS is less.|
|-1||Effectively disables the scaling.|
|N||Scale up or down to maximum change in a variable of N/1000.|
L101: Temperature for thermochemistry.
|0||Default (standard temperature, unless read in).|
Pressure for thermochemistry.
|0||Default (1 atmosphere, unless read in).|
Scale factor for harmonic frequencies for use in thermochemistry and harmonic vibration-rotation analysis.
|0||Default (1 unless specified by IOp in overlay 7 or read in).|
|-1||Force to 0 (default).|
Compression for MOMM quadratic steps.
|4||Second derivatives generated over active atoms, with real system terms done iteratively during micro-iterations.|
|N¹4||Full second derivative matrices are used.|
Options for ONIOM Conical intersections: which calculations have adiabatic couplings done.
|0||Default (111 all component calculations).|
Control Initial Lanczos Vector (ILzVec).
|-1||Read guess by card in input file.|
|-2||Use the largest elements of H as a guess.|
|-3||Use the five largest contributions of H as a guess.|
|0x||For Opt, IRC, dynamics read guess from previous cycle.|
|1x||For Opt, IRC, dynamics generate a fresh guess for each cycle|
Flags for QM:QM embedding. NOTE: The standard embedding flags must also be set in the same way as necessary for QM:MM embedding calculations.
|0||Default – Same as 1.|
|1||Use Mulliken charges.|
|-1||Use the nuclear charge stored in array AtmChg.|
|-2||Set the charges to zero.|
|00||Default (Same as 20).|
|10||Just use the charges that already reside in AtChMM.|
|20||Update AtChMM using current atomic charges on the RWF.|
This option is only employed immediately following low-level real-system sub-calculations.
L106: Extra items to differentiate.
|1||Differentiate AO density and Fock matrices.|
Read secondary structure information.
|0||Default (4 or 3 if reading geometry from checkpoint or RWF file, otherwise 2).|
|2||Yes, read from input stream if any residue information was provided on the atom definition lines.|
|3||Yes, read from RWF.|
|4||Yes, read from checkpoint.|
Version of /Mol/ to save on disk.
|0||Default (current, version 2).|
|1||Version 1 (flag -12345).|
|2||Version 2 (flag -12346).|
|N<0||Flag value N.|
Flavor of ONIOM-PCM to use.
|1||“A,” reaction field from the ONIOM integrated density;|
|2||“B,” reaction field from the real system low level;|
|3||“C,” reaction field in the real system low level only;|
|4||“X,” reaction field in all subcalculations using the real system cavity.|
|0x||Default (same as 1 unless a semiempirical method is involved);|
|1x||Integrate the density for ONIOM-PCM-A;|
|2x||Integrate the potential for ONIOM-PCM-A;|
|1xx||Flag to indicate ONIOM-PCM-X as first iteration of ONIOM-PCM-A.|
Solvent charge distribution to add to Hamiltonian.
|1||Read charges and DBFs from input stream in input orientation.|
|2||Read from RWF.|
|3||Read from checkpoint file.|
|4||Same as 1.|
|5||Read charges and DBFs from input stream in standard orientation.|
|10||Force units of Angstroms for coordinates.|
|20||Force units of Bohr for coordinates.|
Whether to read an input section with atom opt/freeze information.
Use of MM coordinates and forces in GEDIIS:
|0||Default (-3 for ME, -3 for EE).|
|-3||Don’t pass MM info.|
|-2||Zero MM forces and MM part of step, equivalent to not passing MM info.|
|-1||Zero MM forces but interpolate step in MM coords.|
|N||Use MM forces scaled by 1/N.|
Initial micro-iterations in L120 before first QM step, and micro-iterations in L120 during numerical differentiation in L103.
L123: Whether or not the final statistics printed in the job summary should include coordinate values at each IRC step.
|1||Read user-defined stats from the input file.|
|0x||Default (do not report all Cartesian coordinates).|
|1x||Report all Cartesian coordinates.|
|0xxx||Default (do not report bond coordinates).|
|1xxx||If redundant internals are on the RWF, then report values for bond coordinates along the IRC.|
|0xxxx||Default (do not report angle coordinates).|
|1xxxx||If redundant internals are on the RWF, then report values for angle coordinates along the IRC.|
|0xxxxx||Default (do not report dihedral coordinates).|
|1xxxxx||If redundant internals are on the RWF, then report values for dihedral coordinates along the IRC.|
Eigenvector number to be followed during coordinate driving jobs (IOp(1/19 = 10)).
|N||Follow input structure Hessian eigenvector number N.|
Options for corrector integration in predictor-corrector IRC calulcations (Link 123).
|00||Should the corrector integration scheme be run in an (macro-cycle) iterative fashion? Default = 2.|
|-01||After each corrector integration, evaluate the actual energy and derivatives, but do not actually use
these. The final IRC will be the same as 1.
|01||Never check convergence of the corrector integration. Always do one corrector integration for each predictor integration.|
|02||Always check for convergence of the corrector integration end point. Convergence is acheived when the change in corrector integration end point geometry is less than the convergence criteria indicated by IOp(7).|
|03||Same as 2, but never accept convergence after the first corrector integration at a point.|
|10||This flag iteratively refines the DWI fitted surface if multiple corrector integration macro-cycles are taken by adding the largest standard deviation point from the previous BS cycle.|
|-11||This flag forces a PES evaluation step after each corrector integration. This is similar option -1, except that the actual energy and derivatives are used for the next predictor step rather than the values on the DWI fitted surface at the corrector end-point.|
|0xx||Should DWI surfaces employ numerical thrid-order terms in Taylor series? Default = 1.|
|1xx||Use DWI surface with Taylor series expansions truncated at second-order.|
|2xx||Use DWI surface with Taylor series expansions truncated at third-order using numerical third-derivatives.|
|Nxxx||What power should be used for DWI weights that include delta-x raised to an even power. The value of this option setsthat power to 2*N. Default = N = 1.|
|0xxxx||How should the first step off of the transition structure point be handled in corrector integration cycles? Note, in all cases, the transition vector is used to define the tangent at the transition structure. Default = 2.|
|1xxxx||Run the requested number of Euler steps in the standard way. Only the first Euler step taken uses the transition vector.|
|2xxxx||Take a large step off of the transition structure point along the transition vector. This step is taken to be half of the total requested step size given by TotStp.|
|3xxxx||This the same as option 2 in concept. The only difference is that the first step off of the transition structure is taken as one-third the total requested step size given by TotStp.|
|4xxxx||This the same as option 2 in concept. The only difference is that the first step off of the transition structure is taken as one-fourth the total requested step size given by TotStp.|
|0xxxxx||Should update vectors be used in DWI fits if possible? Default = 1.|
|1xxxxx||Yes, when possible.|
Whether to check for divalent link atoms in ONIOM input:
Suppress integration/restore of quantities for Polar=Raman and Polar=ROA ONIOM jobs:
|1||Do not restore or integrate forces, force constants, static electric or magnetic field derivatives.|
|2||Restore all files.|
MM non-bonded switching function.
MM van der Waals outer cutoff in Angstroms.
MM Coulomb outer cutoff in Angstroms.
MM soft cutoff range (applied to both vdW and Coulomb, in Angstroms.
Number of MM microiterations allowed.
|0||Default, based on NAtoms but at least 5000.|
Whether to restore the real system from chk file:
|0||Default (yes if ONIOM).|
Control of error choice during GEDIIS:
|1||Use RFO steps as error vectors, using the NR step at a point if the RFO fails or gives a Hessian eigenvector.|
|2||If RFO fails for any point, use the gradient for all points.|
|3||Always use the gradients as the errors.|
|4||Use RFO steps as error vectors unless any RFO fails and unless Hessian is marked as untrustworthy; then use gradients instead.|
|5||Drop back to RFO (no DIIS) if Hessian is untrustworthy. NR steps are used if RFO fails during DIIS.|
Whether to copy MM charges to link atoms:
|0||Default (3 if QEq is done; otherwise 1).|
|1||Copy if link atom charge is zero.|
|2||Do not copy.|
Hessian during IRC restarts.
|0||No change in when Hessian is done.|
|1||Do Hessian at first new point in each direction.|
Whether to analyze residue geometry.
|0||Default (Yes, if secondary structure present and N Atoms ≤ 10000).|
Controls for the new internal coordinate data structure.
|0||Should the new internal coordinate data structure be set-up for use? (Default = 1).|
|2||Yes. The coordinates are either generated by default (e.g., Option 9×2) or obtained from the user-provided input (e.g., Option 6×2). Alternatively, they can be taken from a chk file if they exist there and if geom=check without any GIC keyword (i.e., IOp(1/145=0) is used.|
|3||Yes, but do two calls to CrdDef when building the coordinate definitions. The first call adds the coordinates in the same way that Option 2 does. The second call adds coordinates from a list of user-provided input coordinates in the same way as Option 6×2 does. In other words, there will be two sets of coordinates to be merged. The first set is generated by default (e.g., in the case of Option 9×3 without geom=check) or it comes from a chk file (Option 9×3 with geom=check). The second set is provided by the user as a separate input section, and it contains some additional coordinates or modifications to the first set. A blank line can be used instead of the second set’s input section. It is also possible to make the user-provided input’s reading to be the first step and the construction of complementary coordinates by CrdCon to be the second step. The latter is Option 6×3.|
|0x||Which coordinate derivative terms should be included in the data structure? (Default = 3).|
|1x||Include only values in the definitions list.|
|6xx||Read the coordinate definitions from the input file using the symbolic form, (See Routine CrInp1), and then automatically differentiate the active coordinate derivatives as needed.|
|7xx||Define (the full set of) distance matrix coordinates. This option can be combined with 2xxx to use inverse distance matrix coordinates.|
|8xx||Read the coordinate definitions from the input file using the OLD symbolic form (See Routine CrDfSy), and then automatically differentiate the active coordinate derivatives as needed.|
|9xx||Use the new coordinate generation code to create an intermediate RP structure based on the molecular connectivity (See Routine CrdCon), then have CrdDef build the data structure using the intermediate RP data from CrdCon and build derivatives wrt Cartesian coordinates.|
|0xxx||When building the internal coordinate definitions, should any systematic modifications be done? (Default = 1).|
|1xxx||No. Simply define the coordinates to be the same as they would have been using the old coordinate code. 2xxx … Invert all bond stretch coordinates.|
|2xxx||Invert all bond stretch coordinates.|
|0000000||Default for default is 1 (GIC).|
|1000000||Default to 1 if not specified.|
|2000000||Default to 2 if not specified.|
Control of SCVS:
|1||Include forces in virial ratio.|
|2||Do not include forces in virial ratio.|
|1x||Use Murdoch’s extrapolation.|
|2x||Do not use Murdoch’s extrapolation.|
|Nxx||Apply SCVS when max force on nuclei is below 10-N.|
|Mxxx||The convergence on the virial Eta. Default is 5.|
|Lxxxx||The convergence threshhold on |E| * (2*Eta – 2), where |E| is the magnitude of the kinetic energy is 10-M. Default is 3.|
|Kxxxxx||The initial order of extrapolation is 10L|
|JJJxxxxxx||Maximum of KKK SCVS iterations.|
L106: Storage of derivatives.
|1||Normal storage of numerical first derivatives.|
|2||Store numerical first and diagonal second derivatives.|
|10||Print differences between numerical and analytic quantities.|
|20||Do not print differences.|
|N00||Threshold for printing differences is -6-N.|
L112: Initial scale factor.
|N||1 + N/100000000|
How many vectors with negative curvature to use in downhill step during minimization:
|-1||None, do regular RFO step.|
|N||Up to N vectors.|
L103: Control of MaxStp (allocated max number of steps in L103).
|0||Default: compute based on number of variables, NStep, etc.|
|N>0||Make MaxStp at least N.|
|N<0||Make MaxStp at least -N.|
L103: Whether to fill OT file.
|0||Default: do so for Cartesian and redundant internal coordinate optimizations.|
Linear angle test during internal coordinate generation.
|0||Default (15 degrees, applied to all 3 tests).|
|-N||Threshold N degrees, applied to the angle only.|
|N||Threshold N degrees, applied to all 3 tests.|
Number of steps to take in guessing a TS during QST2:
|N||Divide the overall step into N increments.|
Automatic generation of internal coordinates.
|1||Generate bonds, angles, and dihedrals.|
|2||Generate bonds and angles but no dihedrals.|
|3||Generate bonds only.|
|4||Generate no coordinates automatically.|
Maximum step when going down an eigenvector:
L124: PCM defaults; L301: Details.
Default maximum step in Cartesians during redundant coordinate optimizations.
|-1||Unlimited (106 Bohr).|
|0||Default (3 Bohr).|
Type of fragment calculation:
|1||Force use of new ghost atoms in counterpoise.|
|2||Force use of old ghost atoms in counterpoise.|
|80||Excitation energy transfer.|
|0xxx||Default (same as 1).|
|1xxx||Use full-system PCM cavity for fragments.|
|2xxx||Use fragment PCM cavity for fragments.|
L123: Hack to save results at each IRC point.
Frequency of analytic Hessians during IRC corrector cycles.
Copy of external input section from chk file:
|0||Default; copy if Geom=AllCheck.|
|2||Do not copy.|
Read of atomic pair potential.
|0||Default; copy from chk if Geom=AllCheck.|
|1||Read from input.|
|2||Do not read.|
|3||Read from chk.|
Each pair is given on one line of the form: IA,IB,R0,A,B,ROn,ROff,C(n),C(n-1),…,C(0).
The potential is of the form P(X)*Exp(A*X)*Exp(B*X*X)*Sw(Rab,ROn,ROff).
If A is zero, the exponential is omitted. If B is zero, the Gaussian is omitted, and if ROn is zero, the Stratmann-Scuseria switching function Sw is omitted. P(X) is the polynomial of degree n given by the specified coefficients. n is determined from the # of C’s provided and can be 0 for a constant scale factor.
Convergence of MM microiterations.
|0||Default (10x tighter than macro, except 10x for FOSimult with MM included).|
L103: Maximum number of vectors in DIIS. Format of input: MMNN.
|NN||Save N vectors (default 10 for GEDIIS, 10 for SimOpt).|
|MMNN||Mix up to MM < NN vectors in DIIS when mixing RFO steps. (Default NN).|
A negative value requests uses of the Hessian eigenvector basis for the step. This is the default and only choice for GEDIIS TS optimizations.
Version of GEDIIS.
|NN||Switch from RFO to DIIS on RMS force (10-NN, default 1.d-3).|
|MM00||Switch toEn-DIIS from RFO-DIIS on RMS step (10-MM, default 2.5d-3).|
|LLL0000||Maximum coefficient allowed in RFO-DIIS before space is reduced (LLL/10, default 10.0).|
|KKK0000000||Maximum coefficient allowed in RFO-DIIS before coefficients are adjusted (KKK/10; default 3.0). The minimum value is -KKK/10 + 1.|
Control for selecting the initial conditions.
|1||Initial Cartesian coordinates and velocities are read-in from the input file. This data is read in a free-format fashion.|
|2||Initial Cartesian coordinates and mass-weighted velocities are read-in from the input file. This data is read in a free-format fashion.|
|3||Initial coordinates are given by the user-input geometry; initial velocities are determined by selecting a random velocity which gives an kinetic energy equal to the value set in IOp(73).|
L101: Whether to print internal coordinates in L101.
|1||Print if present.|
L106: Extra files to differentiate.
|-11||Differentiate the files related to ground-state post-SCF 2nd derivatives (Lagrangian, P, and W).|
|-10||Differentiate the files related to CIS/TD second derivatives (Lagrangian, P, W, and T).|
|-2||Read two lists, each terminated by a blank line, the first the files to differentiate and the second the files where the numerical derivatives will be stored (0 for items which will not be saved).|
|-1||Read a list from an input section, terminated by a blank link. The numerical derivatives will be printed but not stored on disk.|
|N>0||Do file number N, storing derivatives in file 795.|
Reading parameters for classical electrostatics and dispersion.
|0||Default, 3 if Geom=AllCheck else 2.|
|1||Read selected parameters for elements from input.|
|2||Use default parameters.|
|3||Read user-specified parameters from chk file if present.|
|4||Read both user-specified and default parameters from chk file if present.|
Electronic embedding type:
Use of subprocesses for energy+derivatives, for debugging:
|3||Yes, using loop over steps in L106.|
|4||Yes, using loop over calls to utility in L106.|
|5||Yes, using Linda.|
|1x||Debug output and save of subprocess files.|
|1xx||Full copy of rwf back and forth.|
|1xxx||Iterate purturbations forward.|
|2xxx||Iterate purturbations backward.|
Stopping during subprocess execution, for debugging.
|N||Stop after running N subprocesses.|
Maximum number of middle iterations during ONIOM-EE:
Last updated on: 21 October 2016. [G16 Rev. C.01]