Full List of Keywords Used in MOPAC Version 6
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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
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
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
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.