Full List of Keywords Used in MOPAC Version 6 | ||

& | 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 | |

AIDER | ‚qead in ab initio derivatives | |

AIGIN | ‚feometry must be in gaussian format | |

AIGOUT | In arc file, include ab-initio geometry | |

ANALYT | Use analytical derivatives of energy W.R.T. geometry | |

AM1 | Use the AM1 Hamiltonian | |

BAR=N.N | Reduce bar length by a maximum of N.N | |

BIRADICAL | System has two unpaired electrons | |

BONDS | Print final bond-order matrix | |

C.I. | A multi-electron configuration interaction specified | |

CHARGE=N | Charge on system = N (e.g. NH4 => CHARGE=1) | |

COMPFG | Print heat of formation calculated in COMPFG | |

CONNOLLY | Use Connolly surface | |

DEBUG | Debug option turned on | |

DENOUT | Density matrix output (channel 10) | |

DENSITY | Print final density matrix | |

DEP | Generate Fortran code for parameters for new elements | |

DEPVAR=N | Translation vector is a multiple of bond-length | |

DERIV | Print part of working in deriv | |

DFORCE | Force calculation specified, also print force matrix. | |

DFP | Use Davidon-Fletcher-Powell method to optimize geometry | |

DIPOLE | Fit the ESP to the calculated dipole | |

DIPX | X component of dipole to be fitted | |

DIPY | Y component of dipole to be fitted | |

DIPZ | Z component of dipole to be fitted | |

DMAX | Maximum stepsize in eigenvector following | |

DOUBLET | Doublet state required | |

DRC | Dynamic reaction coordinate calculation | |

DUMP=N | Write restart files every N seconds | |

ECHO | Data are echoed back bEFore calculation starts | |

EF | Use EF routine for minimum search | |

EIGINV | ||

EIGS | Print all eigenvalues in iter | |

ENPART | Partition energy into components | |

ESP | Electrostatic potential calculation | |

ESPRST | Restart of electrostatic potential | |

ESR | Calculate RHF unpaired spin density | |

EXCITED | Optimize first excited singlet state | |

EXTERNAL | Read parameters off disk | |

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 | |

FORCE | Force calculation specified | |

GEO-OK | Override interatomic distance check | |

GNORM=N.N | Exit when gradient norm drops below N.N | |

GRADIENTS | Print all gradients | |

GRAPH | Generate file for graphics | |

HCORE | Print details of working in HCORE | |

HESS=N | Options for calculating Hessian matrices in EF | |

H-PRIO | Heat of formation takes priority in DRC | |

HYPERFINE | Hyperfine coupling constants to be calculated | |

IRC | Intrinsic reaction coordinate calculation | |

ISOTOPE | Force matrix written to disk (channel 9 ) | |

ITER | Print details of working in ITER | |

ITRY=N | Set limit of number of SCF iterations to N. | |

IUPD | Mode of Hessian update in eigenvector following | |

K=(N,N) | Brillouin zone structure to be calculated | |

KINETIC | Excess kinetic energy added to DRC calculation | |

LINMIN | Print details of line minimization | |

LARGE | Print expanded output | |

LET | Override certain safety checks | |

LOCALIZE | Print localized orbitals | |

MAX | Prints maximum grid size (23*23) | |

MECI | Print details of MECI calculation | |

MICROS | Use specific microstates in the C.I. | |

MINDO/3 | Use the MINDO/3 Hamiltonian | |

MMOK | Use molecular mechanics correction to CONH bonds | |

MODE=N | In EF, follow Hessian mode no. N | |

MOLDAT | Print details of working in MOLDAT | |

MS=N | In MECI, magnetic component of spin | |

MULLIK | Print the Mulliken population analysis | |

NLLSQ | Minimize gradients using NLLSQ | |

NOANCI | Do not use analytical C.I. derivatives | |

NODIIS | Do not use DIIS geometry optimizer | |

NOINTER | Do not print interatomic distances | |

NOLOG | Suppress log file trail, where possible | |

NOMM | Do not use molecular mechanics correction to CONH bond | |

NONR | ||

NOTHIEL | Do not use thiel's FSTMIN technique | |

NSURF=N | Number of surfaces in an ESP calculation | |

NOXYZ | Do not print cartesian coordinates | |

NSURF | Number of layers used in electrostatic potential | |

OLDENS | Read initial density matrix off disk | |

OLDGEO | Previous geometry to be used | |

OPEN | Open-shell RHF calculation requested | |

ORIDE | ||

PARASOK | In AM1 calculations some MNDO parameters are to be use | |

PI | Resolve density matrix into sigma and pi bonds | |

PL | Monitor convergence of density matrix in iter | |

PM3 | Use the MNDO-PM3 Hamiltonian | |

POINT=N | Number of points in reaction path | |

POINT1=N | Number of points in first direction in grid calculatio | |

POINT2=N | Number of points in second direction in grid calculati | |

POLAR | Calculate first, second and third order polarizabiliti | |

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 | |

PULAY | Use pulay's converger to obtain a SCF | |

QUARTET | Quartet state required | |

QUINTET | Quintet state required | |

RECALC=N | In EF, recalculate Hessian every n steps | |

RESTART | Calculation restarted | |

ROOT=N | Root N to be optimized in a C.I. calculation | |

ROT=N | The symmetry number of the system is n. | |

SADDLE | Optimize transition state | |

SCALE | Scaling factor for van der waals distance in esp | |

SCFCRT=N | Default SCF criterion replaced by the value supplied | |

SCINCR | Increment between layers in esp | |

SETUP | Extra keywords to be read of setup file | |

SEXTET | Sextet state required | |

SHIFT=N | A damping factor of n defined to start SCF | |

SIGMA | Minimize gradients using sigma | |

SINGLET | Singlet state required | |

SLOPE | Multiplier used to scale MNDO charges | |

SPIN | Print final UHF spin matrix | |

STEP | Step size in path | |

STEP1=N | Step size N for first coordinate in grid calculation | |

STEP2=N | Step size N for second coordinate in grid calculation | |

STO-3G | Deorthogonalize orbitals in STO-3G basis | |

SYMAVG | Average symmetry equivalent esp charges | |

SYMMETRY | Impose symmetry conditions | |

T=N | A time of n seconds requested | |

THERMO | Perform a thermodynamics calculation | |

TIMES | Print times of various stages | |

T-PRIO | Time takes priority in DRC | |

TRANS | The system is a transition state (used in thermodynamics calculation) | |

TRIPLET | Tiplet state required | |

TS | Using EF routine for TS search | |

UHF | Unrestricted Hartree-Fock calculation | |

VECTORS | Print final eigenvectors | |

VELOCITY | Supply the initial velocity vector in a DRC calculatio | |

WILLIAMS | Use Williams surface | |

X-PRIO | Geometry changes take priority in DRC | |

XYZ | Do all geometric operations in cartesian coordinates. |