| 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. | |