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Download eaton port devices driver. In ADFInput in the Details → Run script tab, you can change the MOPAC input file before submitting the calculation.
A list of MOPAC keywords (from http://openmopac.net/manual/allkeys.html):
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| & | Turn next line into keywords |
| + | Add another line of keywords |
| 0SCF | Read in data, then stop |
| 1ELECTRON | Print final one-electron matrix |
| 1SCF | Do one scf and then stop |
| ADD-H | Add hydrogen atoms (intended for use with organic compounds) |
| A0 | Input geometry is in atomic units |
| AIDER | Read in ab-initio derivatives |
| AIGIN | Geometry must be in gaussian format |
| AIGOUT | In arc file, include ab-initio geometry |
| ALLBONDS | Print final bond-order matrix, including bonds to hydrogen |
| ALLVEC | Print all vectors (keywords vectors also needed) |
| ALT_A=A | In PDB files with alternative atoms, select atoms A |
| ALT_R=A | In PDB files with alternative residues, select residues A |
| ANGSTROMS | Input geometry is in Angstroms |
| AUTOSYM | Symmetry to be imposed automatically |
| AUX | Output auxiliary information for use by other programs |
| AM1 | Use the AM1 hamiltonian |
| BAR=n.nn | reduce bar length by a maximum of n.nn% |
| BCC (Unique) | Solid is body-centered cubic (used by BZ) |
| BFGS | Optimize geometries using bfgs procedure |
| BIGCYCLES=n | Do a maximum of n big steps |
| BIRADICAL | System has two unpaired electrons |
| BONDS | Print final bond-order matrix |
| BZ | Generate a file for use by program BZ |
| CAMP | Use Camp-King converger in SCF |
| CARTAB | Print point-group character table |
| C.I.=n C.I.=(n,m) | A multi-electron configuration interaction specified |
| CHAINS(text) | In a protein, explicitely define the letters of chains. |
| CHECK | Report possible faults in input geometry |
| CHARGE=n | Charge on system = n (e.g. NH4 = +1) |
| CHARGES | Print net charge on system, and all charges in the system |
| CHARST | Print details of working in CHARST |
| CIS | C.I. uses 1 electron excitations only |
| CISD | C.I. uses 1 and electron excitations |
| CISDT | C.I. uses 1, 2 and 3 electron excitations |
| COMPFG | Print heat of formation calculated in COMPFG |
| COSCCH | Add in COSMO charge corrections |
| COSWRT | Write details of the solvent accessible surface to a file |
| CUTOFP=n.nn | Madelung distance cutoff is n .nn Angstroms |
| CUTOFF=n.nn | In MOZYME, the interatomic distance where the NDDO approximation stops |
| CYCLES=n | Do a maximum of n steps |
| CVB | In MOZYME. add and remove specific bonds to allow a Lewis or PDB structure. |
| DAMP=n.nn | n MOZYME. damp SCF oscillations using a factor of n.nn |
| Input data set is re-defined to text | |
| DCART | Print part of working in DCART |
| DDMAX=n.nn | See EF code |
| DDMIN=n.nn | Minimum trust radius in a EF/TS calculation |
| DEBUG | Debug option turned on |
| DEBUG PULAY | Print working in PULAY |
| DENOUT, DENOUTF | Density matrix output |
| DENSITY | Print final density matrix |
| DERI1 | Print part of working in DERI1 |
| DERI2 | Print part of working in DERI2 |
| DERITR | Print part of working in DERIT |
| DERIV | Print part of working in DERIV |
| DERNVO | Print part of working in DERNVO |
| DFORCE | Force calculation specified, also print force matrix. |
| DFP | Use Davidson-Fletcher-Powell method to optimize geometries |
| DISEX=n.nn | Distance for interactions in fine grid in COSMO |
| DISP | Print the hydrogen bonding and dispersion contributions to the heat of formation |
| DMAX=n.nn | Maximum stepsize in eigenvector following |
| DOUBLET | Doublet state required |
| DRC DRC=n.nnn | Dynamic reaction coordinate calculation |
| DUMP=nn.nn | Write restart files every n seconds |
| ECHO | Data are echoed back before calculation starts |
| EF | Use ef routine for minimum search |
| EIGEN | Print canonical eigenvectors instead of LMOs in MOZYME calculations |
| EIGS | Print all eigenvalues in ITER |
| ENPART | Partition energy into components |
| EPS=n.nn | Dielectric constant in COSMO calculation |
| ESP | Electrostatic potential calculation |
| ESPRST | Restart of electrostatic potential |
| ESR | Calculate RHF spin density |
| EXCITED | Optimize first excited singlet state |
| EXTERNAL=name | Read parameters off disk |
| FIELD=(n.nn,m.mm,l.ll) | An external electric field is to be used |
| FILL=n | In RHF open and closed shell, force M.O. n to be filled |
| FLEPO | Print details of geometry optimization |
| FMAT | Print details of working in FMAT |
| FOCK | Print last Fock matrix |
| FREQCY | Print symmetrized Hessian in a FORCE calculation |
| FORCE, FORCETS | Calculate vibrational frequencies |
| GEO-OK | Override some safety checks |
| Use native structure as reference | |
| GNORM=n.nn | Exit when gradient norm drops below n .n kcal/mol/Angstrom |
| GRADIENTS | Print all gradients |
| GRAPH | Generate unformatted file for graphics |
| GRAPHF | Generate formatted file for graphics suitable for Jmol and MOPETE. |
| HCORE | Print all parameters used, the one-electron matrix, and two-electron integrals |
| HESSIAN | Print Hessian from geometry optimization |
| HESS=n | Options for calculating Hessian matrices in EF |
| H-PRIORITY H-PRIORITY=n.nn | Heat of formation takes priority in DRC |
| HTML | Write a web-page for displaying and editing a protein |
| HYPERFINE | Hyperfine coupling constants to be calculated |
| INT | Make all coordinates internal coordinates |
| INVERT | Reverse all optimization flags |
| IONIZE | Do not use – use SITE=(IONIZE) instead |
| IRC IRC=n | Intrinsic reaction coordinate calculation |
| ISOTOPE | Force matrix written to disk (channel 9 ) |
| ITER | Print details of working in ITER |
| ITRY=nn | Set limit of number of SCF iterations to n |
| IUPD=n | Mode of Hessian update in eigenvector following |
| KINETIC=n.nnn | Excess kinetic energy added to DRC calculation |
| KING | Use Camp-King converger for SCF |
| LARGE | Print expanded output |
| LBFGS | Use the low-memory version of the BFGS optimizer |
| LET | Override certain safety checks |
| LEWIS | Print the Lewis structure |
| LINMIN | Print details of line minimization |
| LOCALIZE | Print localized orbitals. These are also called Natural Bond Orbitals or NBO |
| LOCATE-TS | Given reactants and products, locate the transition state connecting them |
| LOG | Generate a log file |
| MECI | Print details of MECI calculation |
| MERS=(n1,n2,n3) | Keyword for BZ |
| METAL=(a[,b[,c[…]]]) | Make specified atoms 100% ionic |
| MICROS=n | Use specific microstates in the C.I. |
| MINMEP | Minimize MEP minima in the plane defined |
| MMOK | Use molecular mechanics correction to CONH bonds |
| MNDO | Use the MNDO hamiltonian |
| MNDOD | Use the MNDO-d hamiltonian |
| MODE=n | In EF, follow Hessian mode no. n |
| MOL_QMMM | Incorporate environmental effects in the QM/MM approach |
| MOLDAT | Print details of working in MOLDAT |
| MOLSYM | Print details of working in MOLSYM |
| MOPAC | Use old MOPAC definition for 2nd and 3rd atoms |
| MOZYME | Use the Localized Molecular Orbital method to speed up the SCF |
| MS=n | In MECI, magnetic component of spin |
| MULLIK | Print the Mulliken population analysis |
| N**2 | In excited state COSMO calculations, set the value of N**2 |
| NLLSQ | Minimize gradients using NLLSQ |
| NOANCI | Do not use analytical C.I. derivatives |
| NOGPU | Do not use GPU acceleration |
| NOLOG | Suppress log file trail, where possible |
| NOMM | Do not use molecular mechanics correction to CONH bonds |
| NONET | NONET state required |
| NONR | Do not use Newton-Raphson method in EF |
| NOOPT, NOOPT-X | Do not optimize the coordinates of all atoms of type X |
| NOREOR | In symmetry work, use supplied orientation |
| NORESEQ | Suppress the default re-sequencing of atoms to the PDB sequence |
| NOSWAP | Do not allow atom swapping when GEO_REF is used |
| NOSYM | Point-group symmetry set to C1 |
| NOTHIEL | Do not use Thiel’s FSTMIN technique |
| NOTXT | Remove any text from atom symbols |
| NOXYZ | Do not print Cartesian coordinates |
| NSPA=n | Sets number of geometric segments in COSMO |
| NSURF | Number of surfaces in an ESP calculation |
| OCTET | Octet state required |
| OLDCAV | In COSMO, use the old Solvent Accessible Surface calculation |
| OLDENS | Read initial density matrix off disk |
| OLDFPC | Use the old fundamental physical constants |
| OLDGEO | Previous geometry to be used |
| OMIN=n.nn | In TS, minimum allowed overlap of eigenvectors |
| OPEN(n1,n2) | Open-shell UHF or RHF calculation requested |
| OPT, OPT-X | Optimize the coordinates of all atoms of type X |
| P=n.nn | An applied pressure of n.nn Newtons/m2 to be used |
| PDB | Input geometry is in protein data bank format |
| PDB=(text) | User defined chemical symbols in protein data base |
| PDBOUT | Output geometry in pdb format |
| PECI | C.I. involves paired excitations only |
| PI | Resolve density matrix into σ, π, and δ components |
| pKa | Print the pKa for ionizable hydrogen atoms attached to oxygen atoms |
| PL | Monitor convergence of density matrix in ITER |
| PM3 | Use the MNDO-PM3 Hamiltonian |
| PM6 | Use the PM6 Hamiltonian |
| PM6-D3 | Use the PM6 Hamiltonian with Grimme’s corrections for dispersion |
| PM6-DH+ | Use the PM6 Hamiltonian with corrections for dispersion and hydrogen-bonding |
| PM6-DH2 | Use the PM6 Hamiltonian with corrections for dispersion and hydrogen-bonding |
| PM6-DH2X | Use PM6 with corrections for dispersion and hydrogen and halogen bonding |
| PM6-D3H4 | Use PM6 with Řezáč and Hobza’s D3H4 correction |
| PM6-D3H4X | Use PM6 with Brahmkshatriya, et al.’s D3H4X correction |
| PMEP | Complete semiempirical MEP calculation |
| PM7 | Use the PM7 Hamiltonian |
| PM7-TS | Use the PM7-TS Hamiltonian (only for barrier heights) |
| PMEPR | Complete semiempirical MEP in a plane to be defined |
| POINT=n | Number of points in reaction path |
| POINT1=n | Number of points in first direction in grid calculation |
| POINT2=n | Number of points in second direction in grid calculation |
| POLAR | Calculate first, second and third order polarizabilities |
| POTWRT | In ESP, write out electrostatic potential to unit 21 |
| POWSQ | Print details of working in POWSQ |
| PRECISE | Criteria to be increased by 100 times |
| PRESSURE | Apply pressure or tension to a solid or polymer |
| PRNT=n | Print details of geometry optimization in EF |
| PRTCHAR | Print charges in ARC file |
| PRTINT | Print interatomic distances |
| PRTMEP | MEP contour data output to <filename>.mep |
| PRTXYZ | Print Cartesian coordinates |
| PULAY | Use Pulay’s converger to obtain a SCF |
| QMMM | Incorporate environmental effects in the QM/MM approach |
| QPMEP | Charges derived from Wang-Ford type AM1 MEP |
| QUARTET | Quartet state required |
| QUINTET | Quintet state required |
| RAPID | In MOZYME geometry optimizations, only use atoms being optimized in the SCF |
| RECALC=n | In EF, recalculate Hessian every n steps |
| RE-LOCAL, RE-LOCAL=n | During and at end of MOZYME calculation, re-localize the LMOs |
| RELSCF | Default SCF criterion multiplied by n |
| REORTHOG | In MOZYME, re-orthogonalize LMO’s each 10 SCF calculations. |
| RESEQ | Re-arrange the atoms to match the PDB convention |
| RESIDUES | Label each atom in a polypeptide with the amino acid residue |
| RESTART | Calculation restarted |
| RHF | Use Restricted Hartree-Fock methods |
| RM1 | Use the RM1 Hamiltonian |
| RMAX=n.nn | In TS, maximum allowed ratio for energy change |
| RMIN=n.nn | In TS, minimum allowed ratio for energy change |
| ROOT=n | Root n to be optimized in a C.I. calculation |
| RSCAL | In EF, scale p-RFO to trust radius |
| RSOLV=n.nn | Effective radius of solvent in COSMO |
| SADDLE | Optimize transition state |
| SCALE | Scaling factor for van der waals distance in ESP |
| SCFCRT=n.nn | Default SCF criterion replaced by the value supplied |
| SCINCR=n.nn | Increment between layers in ESP |
| SEPTET | Septet state required |
| SETPI | In MOZYME, some π bonds are explicitly set by the user |
| SETUP | Extra keywords to be read from setup file |
| SEXTET | Sextet state required |
| SHIFT=n.nn | a damping factor of n defined to start SCF |
| SHUT <file> | Send a command to MOPAC to make a restart and density file, then stop. |
| SIGMA | Minimize gradients using SIGMA |
| SINGLET | Singlet state required |
| SITE=(text) | Define ionization state of residues in proteins |
| SLOG=n.nn | In BFGS optimization, use fixed step of length n .nn |
| SLOPE | Multiplier used to scale MNDO charges |
| SMOOTH | In a GRID calculation, remove artifacts caused by the order in which points are calculated |
| SNAP | Increase precision of symmetry angles |
| SPARKLE | Use sparkles instead of atoms with basis sets |
| SPIN | Print final UHF spin matrix |
| START_RES(text) | Define starting residue numbers in a protein, if different from the default |
| STATIC | Calculate Polarizability using electric fields |
| STEP | Step size in path |
| STEP1=n.nnn | Step size n for first coordinate in grid calculation |
| STEP2=n.nnn | Step size n for second coordinate in grid calculation |
| STO3G | Deorthogonalize orbitals in STO-3G basis |
| SUPER | Print superdelocalizabilities |
| SWAP | This keyword is now obsolete, see NOSWAP |
| SYBYL | Output a file for use by Tripos’s SYBYL program |
| SYMAVG | Average symmetry equivalent ESP charges |
| SYMOIR | Print characters of eigenvectors and print number of I.R.s |
| SYMTRZ | Print details of working in subroutine SYMTRZ. |
| SYMMETRY | Impose symmetry conditions |
| T=n[M,H,D] | A time of n seconds requested |
| THERMO THERMO(nnn) THERMO(nnn,mmm) THERMO(nnn,mmm,lll) | Perform a thermodynamics calculation |
| THREADS=n | Set the number of threads to be used in parallelization to n |
| TIMES | Print times of various stages |
| T-PRIORITY T-PRIORITY=n.nn | Time takes priority in DRC |
| TRANS TRANS=n | The system is a transition state (used in thermodynamics calculation) |
| TRIPLET | Triplet state required |
| TS | Using EF routine for TS search |
| UHF | Use the Unrestricted Hartree-Fock method |
| VDW(text) | Van der waals radius for atoms in COSMO defined by user |
| VDWM(text) | Van der waals radius for atoms in MOZYME defined by user |
| VECTORS | Print final eigenvectors |
| VELOCITY | Supply the initial velocity vector in a DRC calculation |
| WILLIAMS | Use Williams surface |
| X-PRIORITY=n.nn | Geometry changes take priority in DRC |
| XENO | Allow non-standard residues in proteins to be labeled. |
| XYZ | Do all geometric operations in Cartesian coordinates |
| Number of mers in a cluster |