Gaussian中IOP关键词使用详解

Technical Support Information Last update: 16 April 2003 Overlay 1 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 88 89 90 91 92 94 95 96 97 98 101 102 103 104 105 106 107 108 109 110 111 112 113 114 Overlay 2 9 10 11 12 13 14 15 16 17 18 19 20 29 30 40 41 Overlay 3 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 67 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 Overlay 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 31 33 34 35 36 37 38 43 44 45 46 47 48 60 61 62 63 64 65 66 67 68 69 71 72 80 81 82 110 Overlay 5 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 Overlay 6 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 70 71 72 73 74 75 76 77 78 79 80 81 82 83 Overlay 7 6 7 8 9 10 11 12 13 14 15 16 18 25 29 30 31 32 40 41 42 43 44 45 52 53 64 65 70 71 72 74 75 76 77 87 Overlay 8 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 28 29 30 31 32 35 36 38 39 40 41 42 43 44 45 46 47 Overlay 9 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 30 31 36 37 38 40 41 42 43 44 45 46 47 48 49 60 61 62 70 71 72 73 74 75 81 82 83 84 85 86 Overlay 10 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 28 29 30 31 32 45 46 47 48 60 61 62 63 72 72 74 75 76 77 78 79 Overlay 11 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 39 40 41 42 43 45 46 53 60 61 62 63 70 71 75 Overlay 9999 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 Technical Support Information Last update: 22 March 2003 Overlay 1 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 88 89 90 91 92 94 95 96 97 98 101 102 103 104 105 106 107 108 109 110 111 112 113 114 IOp(1/5) L103 MODE OF OPTIMIZATION 0 FIND LOCAL MINIMUM 1 FIND A SADDLE POINT N FIND A STATIONARY POINT ON THE ENERGY SURFACE WITH N NEGATIVE EIGENVALUES OF THE 2ND DERIVATIVE MATRIX L107: MODE OF SEARCH 0 LOCATE THE MAXIMUM IN THE LST PATH. 1 SCAN THE LST PATH. IOp(1/6) L102, L103, L105, L107, L109, L112, L113, L114: MAXIMUM NUMBER OF STEPS (OR NUMBER OF STEPS FOR AN LST SCAN). 0 NSTEP = Max(20,NVAR+10) (L103, L112) = Min(20,NVAR+10) (L102, L105, L109) = Min(40,NVar+20) (L113, L114) N NSTEP = N IOp(1/7) L103, L105, L109, L112, L113, L114: CONVERGENCE ON THE FIRST DERIVATIVE AND ESTIMATED DISPLACEMENT FOR THE OPTIMIZATION RMS FIRST DERIVATIVE .LT. CONFV, RMS EST. DISPLACEMENT .LT. CONVX=4*CONVF -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. N 10**-N. IOp(1/8) 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 1 GradVne 2 GradRho 3 Don't Use Basins, Use only the Center of NuclearCharge 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. 10000 Use MOs. 20000 Use density. L121: Time step, N*0.0001 fs, default 0.1 IOp(1/9) L103: Use of Trust radius. 0 Whether to update trust radius (DXMaxT, default Yes). Default is Yes for minima, no for TS. 1 No. 2 Yes. 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.). 10 Scale. 20 Search. L107: WHETHER TO MAINTAIN SYMMETRY ALONG THE SEARCH PATH. 0 YES. 1 NO. L117: Whether to delete points which are too close together: 0 No 1 Yes, using a default criteria (0.05 Angstroms) -N Yes, using a (10**-N Angstroms) criteria. How close to get to the isosurface in search. 0 Approx 1.0D-6 (N=20) N 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) IOp(1/10) 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 convert 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 semiempirical 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. IOp(1/11) L103: TEST OF CURVATURE. BOMB THE JOB IF THE SECOND SECOND DERIVATIVE MATRIX HAS THE WRONG NUMBER OF NEGATIVE EIGENVALUES. 0 DEFAULT (TEST for z-matrix or cartesian TS but not for LST/QST or for minimum). 1 DON'T TEST. 2 TEST. L117: Scaling Factor for Determining Overlaps of VDW atoms -1 Turn off scaling 0 Default is 1.010 N 1.000 + N*(0.001) Step size for ABM method in Trudge for isodensity method. 0 0.05 (N=2) N 0.1/N IOp(1/12) L103: OPTIMIZATION CONTROL PARAMETERS 0 USE DEFAULT VALUES 1 READ IN NEW VALUES FOR ALL PARAMETERS (SEE INITBS) IOp(1/13) L103,L113,L114,L115: Type of Hessian Update: 0 Default (9 for L103 minimization, 7 for L103 TS, D2Corr and L115, Powell for L113 and L114). 1 Powell (not in L103). 2 BFGS (not in L103) 3 BFGS, safeguarding positive definateness (not inL103 or L115) 4 D2Corr (New, only in L103 and L115). 5 D2Corr (Old, only in L103 and L115). 6 D2Corr (BFGS) 7 D2Corr (Bofill Powell+MS for transition states). 8 D2Corr (No update, use initial Hessian). 9 D2Corr (New if energy rises, otherwise BFGS). 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 IOp(1/14) L103: Max. number of bad steps to allow before attempting 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. IOp(1/15) L103,L109: ABORT IF DERIVATIVES TOO LARGE -1 or 0 No force test at all. N FMAXT = 0.1 * N IOp(1/16) L103,L113,L114: MAXIMUM ALLOWABLE MAGNITUDE OF THE EIGENVALUESOF 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 / BOHR**2 OR RADIAN**2 N EIGMAX = 0.1 * N IOp(1/17) L103,L113,L114: MINIMUM ALLOWABLE MAGNITUDE OF THE EIGENVALUES OF THE SECOND DERIVATIVE MATRIX. SIMMILAR TO IOp(16) 0 EIGMIN = 0.0001 N EIGMIN = 1. / N IOp(1/18) L103: Coordinate system. 0 Proceed normally 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 coord. 30 Do full optimization in pruned distance matrix coords. 40 Do optimization in Z-matrix coordinates. 50 Do full optimization in redundant internal coords with large molecular tools. 100 Read the AddRedundant input section for each structure. 1000 Do not define H-bonds 2000 Define H-bonds with no related coordinates (default) 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. 0000000 Default (2000000). 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. IOp(1/19) 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. 9 Newton-Raphson only. 10 GDIIS and linear 11 GDIIS only. 13 First-order simultaneous optimization. L113,L114: Search Selection: 0 P-RFO OR RFO STEP ONLY (DEFAULT) 1 P-RFO OR RFO STEP FOR "WRONG" HESSIAN OTHERWISE NEWTON-RAPHSON IOp(1/20) L101, L106, L108, L109, L110: INPUT UNITS 0 ANGSTROMS DEGREES 1 BOHRS DEGREES 2 ANGSTROMS RADIANS 3 BOHRS RADIANS IOp(1/21) L103,L113,L114: EXPERT SWITCH. 0 NORMAL MODE. 1 EXPERT MODE: CERTAIN CUTOFFS USED TO CONTROL THE OPTIMIZATION WILL BE RELAXED. THESE INCLUDE FMAXT, DXMAXT, EIGMAX AND EIGMIN. IOp(1/22) L107: Whether to reorder coordinates for maximum coincidence. 0 Yes. 1 Assume reactant order equals product order. 2 Read in a re-ordering vector from the input. L115: KIND OF SEARCH: 0 BOTH DIRECTIONS AND GENERATE SEARCH VECTOR 1 FORWARD DIRECTION AND GENERATE S. VECTOR 2 BACKWARD DIRECTION AND GENERATE S. VECTOR 3 BOTH DIRECTIONS AND GENERATE S. VECTOR 4 FORWARD DIRECTION AND READ S. VECTOR 8F10.6 5 FORWARD DIRECTION AND READ S. VECTOR 8F10.6 6 BACKWARD DIRECTION AND READ S. VECTOR 8F10.6 7 BOTH DIRECTIONS AND READ S. VECTOR 8F10.6 IOp(1/23) L112: Derivative availability. 0 Energy only. 1 Energy + Forces. 2 Energy + Forces + Force constants IOp(1/24) Whether to round tetrahedral angles. 0 Default (Yes). 1 Yes, round angles within 0.001 degree. 2 No. IOp(1/25) Wether SCRF is used with numerical polarizability: 0 No. 1 Yes, the field in /Gen/ must be cleared each time. IOp(1/26) 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 Standard grid accuracy for DFT (Energy 1.d-5, gradient 1.d-4) 3 Fine grid accuracy for DFT (Energy 1.d-7, gradient 1.d-6) IOp(1/27) = 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 are taken as the redundant coords for the TS. The values of the TS coord are estimated by interpolating the sturcture of R and P. R and P are used to guide the QST optimization of the TS. L= 3 Input 3 structures. The first one is 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) IOp(1/28) L103: Number of translations and rotations to remove during redundant coordinate transformations: -2 0. -1 Normal (6 or 5 for linear molecules). 0 Default, same as -1. N N. IOp(1/29) L101: SPECIFICATION OF NUCLEAR CENTERS 0 BY Z-MATRIX 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. 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 one, but retain the redudant internal coordinate definitions. IOp(1/30) 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. 0 YES 1 NO IOp(1/32) TITLE CARD PUNCH CONTROL. 0 DON'T PUNCH. 1 PUNCH. IOp(1/33) L101: L102 L103 L106 L109 L110 L113 L114 DEBUG PRINT 0 OFF 1 ON IOp(1/34) L101 L102 L103: DEBUG + DUMP PRINT 0 OFF 1 ON IOp(1/35) RESTART (L102-L112). 0 NORMAL OPTIMIZATION. 1 FIRST POINT OF A RESTART. GET GEOMETRY, WAVEFUNCTION, ET. FROM THE CHECKPOINT FILE. IOp(1/36) CHECKPOINT. 0 NORMAL CHECKPOINT OF OPTIMIZATION. 1 SUPPRESS CHECKPOINTING. IOp(1/37) D2E CLEANUP (obsolete) 0 NO CLEANUP. 1 THIS IS THE LAST POINT AT WHICH ANALYTIC SECOND DERIVATIVES WILL BE DONE. DELETE THE D2E FILE AND THE BUCKETS AND TRUNCATE THE READ/WRITE FILES. IOp(1/38) Entry control option (currently only by L106, L107, L108, L109, L110, L111, and L112 but not L102, L103, and L105). 0 Continuation of run. 1 Initial entry. 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 wrt nuclear coordinates. 100 In L106: differentiate wrt electric field. 200 In L106: differentiate wrt field and nuclear. IOp(1/39) Step size control for numerical differentiation. (L106, L109, L110, L111). Path step size in L115. 0 Use internal default (0.001 Angstroms in L106, 0.005 A 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). -1 Read stepsize (up to 2 for L106, 1 for others), free-format. -N>1 Use step-size of 0.0001*N atomic units everywhere. IOp(1/40) L113, L114: Hessian recalculation. -1 Pick up analytic second derivatives every time. 0 Just update. The default, execpt for CalcAll. N Recalculation 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. IOp(1/41) Step number of optimization from which to take geometry. -1 for the initial geometry IOp(1/42) L103, L115: Number of points along the reaction path in each direction. Default is 6. L117: Cutoff to be used in evaluating densities. 0 1.0D-10 N 1.0D-N IOp(1/43) L116: Extent of Reaction Field. 0 Dipole 1 Quadrupole 2 Octapole 3 Hexadecapole 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 replacment 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. 0 0.1 NM N.M = NM/10 IOp(1/44) IRC Type 0 Default (same as 3). 1 Cartesian. 2 Internal. 3 Mass-weighted. 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 0 10.0 au NM N.M au = NM/10 L121: Seed for random number generator (ISeed) -1 Use system time initiali