& - 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 - READ IN AB INITIO DERIVATIVES
AIGIN - GEOMETRY MUST BE IN GAUSSIAN FORMAT
AIGOUT - IN ARC FILE, INCLUDE AB-INITIO GEOMETRY
ANALYT - USE ANALYTICAL DERIVATIVES OF ENERGY WRT 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 GEOMETRIES
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 BONDS
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 USED
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 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
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 - TRIPLET 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 CALCULATION
WILLIAMS - USE WILLIAMS SURFACE
X-PRIO - GEOMETRY CHANGES TAKE PRIORITY IN DRC
XYZ - DO ALL GEOMETRIC OPERATIONS IN CARTESIAN COORDINATES.