Keywords used in MOPAC2016

&

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

Print the geometry in Gaussian format in the ARC file

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 Deleted. All inserted residues are automatically recognized
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)

Only even unit cells used (used by BZ)

BIGCYCLES=n

Do a maximum of n big steps

BIRADICAL

System has two unpaired electrons

BONDS

Print final bond-order matrix

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

COMPARE Compare the geometries of two systems

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
DATA=text 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

GEO_DAT=<text> Read in geometry from the file <text>
GEO_REF=<text> Read in a second geometry from the file <text>

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 generated by MAKPOL for use with program BZ

METAL=(a[,b[,c[...]]]) Make specified atoms 100% ionic

MICROS=n

Use specific microstates in the C.I.

MINI Reduce the size of the output by only printing specified atoms

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

NOCOMMENTS Ignore all lines except ATOM, HETATM, and TER in PDB files
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

NOTER

Do not put "TER"s in PDB files

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

OPT(text=n.nn) Optimize coordinates of all atoms within n.nn Ångstroms of atoms labeled "text"
OUTPUT Reduce the amount of output (useful for large systems)

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 L-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

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

Z=n Number of mers in a cluster