The following keywords may be used:
& - TURN NEXT LINE INTO KEYWORDS (C)
+ - ADD ANOTHER LINE OF KEYWORDS (C)
0SCF - READ IN DATA, THEN STOP (O)
1ELECTRON- PRINT FINAL ONE-ELECTRON MATRIX (O)
1SCF - DO ONE SCF AND THEN STOP (C)
AIDER - READ IN AB INITIO DERIVATIVES (C)
AIGIN - GEOMETRY MUST BE IN GAUSSIAN FORMAT (C)
AIGOUT - IN ARC FILE, INCLUDE AB-INITIO GEOMETRY (O)
ANALYT - USE ANALYTICAL DERIVATIVES OF ENERGY W.R.T. GEOMETRY (W)
AUTOSYM - SYMMETRY TO BE IMPOSED AUTOMATICALLY (W)
AM1 - USE THE AM1 HAMILTONIAN (C)
BAR=n.n - REDUCE BAR LENGTH BY A MAXIMUM OF n.n (W)
BCC - SOLID IS BODY-CENTERED CUBIC (USED BY BZ) (-)
BIGCYCLES- DO A MAXIMUM OF n BIG STEPS (C)
BIRADICAL- SYSTEM HAS TWO UNPAIRED ELECTRONS (C)
BONDS - PRINT FINAL BOND-ORDER MATRIX (O)
C.I. - A MULTI-ELECTRON CONFIGURATION INTERACTION SPECIFIED (C)
CHARGE=n - CHARGE ON SYSTEM = n (e.g. NH4 => CHARGE=1) (C)
CIS - C.I. USES 1 ELECTRON EXCITATIONS ONLY (C)
CISD - C.I. USES 1 AND 2 ELECTRON EXCITATIONS (C)
CISDT - C.I. USES 1, 2 AND 3 ELECTRON EXCITATIONS (C)
COMPFG - PRINT HEAT OF FORMATION CALCULATED IN COMPFG (O)
CONNOLLY - USE CONNOLLY SURFACE (*)
CYCLES=n - DO A MAXIMUM OF n STEPS (C)
DDMAX - SEE EF CODE (C)
DDMIN - MIMIMUM TRUST RADIUS IN A EF/TS CALCULATION (C)
DEBUG - DEBUG OPTION TURNED ON (O)
DELSC - SETS SCREENING CHARGE DISTANCE IN COSMO (C)
DENOUT - DENSITY MATRIX OUTPUT (CHANNEL 10) (O)
DENSITY - PRINT FINAL DENSITY MATRIX (O)
DEP - GENERATE FORTRAN CODE FOR PARAMETERS FOR NEW ELEMENTS (O)
DEPVAR=n - TRANSLATION VECTOR IS A MULTIPLE OF BOND-LENGTH (C)
DERIV - PRINT PART OF WORKING IN DERIV (*)
DFORCE - FORCE CALCULATION SPECIFIED, ALSO PRINT FORCE MATRIX (*)
DFP - USE DAVIDON-FLETCHER-POWELL METHOD TO OPTIMIZE GEOMETRIES (W)
DIPOLE - FIT THE ESP TO THE CALCULATED DIPOLE (C)
DIPX - X COMPONENT OF DIPOLE TO BE FITTED (C)
DIPY - Y COMPONENT OF DIPOLE TO BE FITTED (C)
DIPZ - Z COMPONENT OF DIPOLE TO BE FITTED (C)
DISEX - DISTANCE FOR INTERACTIONS IN FINE GRID IN COSMO (S)
DMAX - MAXIMUM STEPSIZE IN EIGENVECTOR FOLLOWING (W)
DMIN - SEE EF CODE (C)
DOUBLET - DOUBLET STATE REQUIRED (C)
DRC - DYNAMIC REACTION COORDINATE CALCULATION (C)
DUMP=n - WRITE RESTART FILES EVERY n SECONDS (W)
ECHO - DATA ARE ECHOED BACK BEFORE CALCULATION STARTS (O)
EF - USE EF ROUTINE FOR MINIMUM SEARCH (C)
EIGINV - (W)
EIGS - PRINT ALL EIGENVALUES IN ITER (*)
ENPART - PARTITION ENERGY INTO COMPONENTS (O)
EPS=n - DIELECTRIC CONSTANT IN COSMO CALCULATION (C)
ESP - ELECTROSTATIC POTENTIAL CALCULATION (C)
ESPRST - RESTART OF ELECTROSTATIC POTENTIAL (W)
ESR - CALCULATE RHF UNPAIRED SPIN DENSITY (O)
EXCITED - OPTIMIZE FIRST EXCITED SINGLET STATE (C)
EXTERNAL - READ PARAMETERS OFF DISK (C)
FILL=n - IN RHF OPEN AND CLOSED SHELL, FORCE M.O. n
TO BE FILLED (C)
FLEPO - PRINT DETAILS OF GEOMETRY OPTIMIZATION (O)
FMAT - PRINT DETAILS OF WORKING IN FMAT (O)
FOCK - PRINT LAST FOCK MATRIX (O)
FORCE - FORCE CALCULATION SPECIFIED (C)
GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK (W)
GNORM=n.n- EXIT WHEN GRADIENT NORM DROPS BELOW n.n (W)
GRADIENTS- PRINT ALL GRADIENTS (O)
GRAPH - GENERATE FILE FOR GRAPHICS (O)
HCORE - PRINT DETAILS OF WORKING IN HCORE (*)
HESS=n - OPTIONS FOR CALCULATING HESSIAN MATRICES IN EF (W)
H-PRIO - HEAT OF FORMATION TAKES PRIORITY IN DRC (O)
HYPERFINE- HYPERFINE COUPLING CONSTANTS TO BE CALCULATED (O)
IRC - INTRINSIC REACTION COORDINATE CALCULATION (C)
ISOTOPE - FORCE MATRIX WRITTEN TO DISK (CHANNEL 9) (O)
ITER - PRINT DETAILS OF WORKING IN ITER (*)
ITRY=n - SET LIMIT OF NUMBER OF SCF ITERATIONS TO n (W)
IUPD - MODE OF HESSIAN UPDATE IN EIGENVECTOR FOLLOWING (W)
K=(n,n) - BRILLOUIN ZONE STRUCTURE TO BE CALCULATED (C)
KINETIC - EXCESS KINETIC ENERGY ADDED TO DRC CALCULATION (C)
LINMIN - PRINT DETAILS OF LINE MINIMIZATION (O)
LARGE - PRINT EXPANDED OUTPUT (O)
LET - OVERRIDE CERTAIN SAFETY CHECKS (W)
LOCALIZE - PRINT LOCALIZED ORBITALS (O)
MAX - PRINTS MAXIMUM GRID SIZE (23*23) (W)
MECI - PRINT DETAILS OF MECI CALCULATION (O)
MERS=(n) - KEYWORD FOR BZ (O)
MICROS - USE SPECIFIC MICROSTATES IN THE C.I. (C)
MINDO/3 - USE THE MINDO/3 HAMILTONIAN (C)
MMOK - USE MOLECULAR MECHANICS CORRECTION TO CONH BONDS (C)
MODE=n - IN EF, FOLLOW HESSIAN MODE NO. n (C)
MOLDAT - PRINT DETAILS OF WORKING IN MOLDAT (*)
MS=n - IN MECI, MAGNETIC COMPONENT OF SPIN (W)
MULLIK - PRINT THE MULLIKEN POPULATION ANALYSIS (O)
NLLSQ - MINIMIZE GRADIENTS USING NLLSQ (C)
NOANCI - DO NOT USE ANALYTICAL C.I. DERIVATIVES (W)
NODIIS - DO NOT USE DIIS GEOMETRY OPTIMIZER (W)
NOINTER - DO NOT PRINT INTERATOMIC DISTANCES (O)
NOLOG - SUPPRESS LOG FILE TRAIL, WHERE POSSIBLE (O)
NOMM - DO NOT USE MOLECULAR MECHANICS CORRECTION TO CONH BONDS (C)
NONR - DO NOT USE NEWTON-RAPHSON METHOD IN EF (W)
NOTHIEL - DO NOT USE THIEL'S FSTMIN TECHNIQUE (W)
NSPA - SETS NUMBER OF GEOMETRIC SEGMENTS IN COSMO (C)
NSURF=n - NUMBER OF SURFACES IN AN ESP CALCULATION (C)
NOXYZ - DO NOT PRINT CARTESIAN COORDINATES (O)
NSURF - NUMBER OF LAYERS USED IN ELECTROSTATIC POTENTIAL (C)
OLDENS - READ INITIAL DENSITY MATRIX OFF DISK (W)
OLDFPC - USE THE OLD FUNDAMENTAL PHYSICAL CONSTANTS (C)
OLDGEO - PREVIOUS GEOMETRY TO BE USED (C)
OPMIN - IN TS, MIMIMUM ALLOWED OVERLAP OF EIGENVECTORS (C)
OPEN - OPEN-SHELL RHF CALCULATION REQUESTED (C)
ORIDE - (W)
PARASOK - IN AM1 CALCULATIONS SOME MNDO PARAMETERS ARE TO BE USED (W)
PI - RESOLVE DENSITY MATRIX INTO SIGMA AND PI BONDS (O)
PL - MONITOR CONVERGENCE OF DENSITY MATRIX IN ITER (*)
PM3 - USE THE MNDO-PM3 HAMILTONIAN (C)
POINT=n - NUMBER OF POINTS IN REACTION PATH (C)
POINT1=n - NUMBER OF POINTS IN FIRST DIRECTION IN GRID CALCULATION (C)
POINT2=n - NUMBER OF POINTS IN SECOND DIRECTION IN GRID CALCULATION (C)
POLAR - CALCULATE FIRST, SECOND AND THIRD ORDER POLARIZABILITIES (C)
POTWRT - IN ESP, WRITE OUT ELECTROSTATIC POTENTIAL TO UNIT 21 (W)
POWSQ - PRINT DETAILS OF WORKING IN POWSQ (C)
PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES (W)
PULAY - USE PULAY'S CONVERGER TO OBTAIN A SCF (W)
QUARTET - QUARTET STATE REQUIRED (C)
QUINTET - QUINTET STATE REQUIRED (C)
RECALC=n - IN EF, RECALCULATE HESSIAN EVERY N STEPS (W)
RESTART - CALCULATION RESTARTED (W)
RMAX - IN TS, MAXIMUM ALLOWED RATIO FOR ENERGY CHANGE (C)
RMIN - IN TS, MINIMUM ALLOWED RATIO FOR ENERGY CHANGE (C)
ROOT=n - ROOT n TO BE OPTIMIZED IN A C.I. CALCULATION (C)
ROT=n - THE SYMMETRY NUMBER OF THE SYSTEM IS n (C)
RSCAL - IN EF, SCALE P-RFO TO TRUST RADIUS (C)
RSOLV - EFFECTIVE RADIUS OF SOLVENT IN COSMO (C)
SADDLE - OPTIMIZE TRANSITION STATE (C)
SCALE - SCALING FACTOR FOR VAN DER WAALS DISTANCE IN ESP (C)
SCFCRT=n - DEFAULT SCF CRITERION REPLACED BY THE VALUE SUPPLIED (W)
SCINCR - INCREMENT BETWEEN LAYERS IN ESP (W)
SETUP - EXTRA KEYWORDS TO BE READ OF SETUP FILE (C)
SEXTET - SEXTET STATE REQUIRED (C)
SHIFT=n - A DAMPING FACTOR OF n DEFINED TO START SCF (W)
SIGMA - MINIMIZE GRADIENTS USING SIGMA (C)
SINGLET - SINGLET STATE REQUIRED (C)
SLOPE - MULTIPLIER USED TO SCALE MNDO CHARGES (C)
SPIN - PRINT FINAL UHF SPIN MATRIX (O)
STEP - STEP SIZE IN PATH (C)
STEP1=n - STEP SIZE n FOR FIRST COORDINATE IN GRID CALCULATION (C)
STEP2=n - STEP SIZE n FOR SECOND COORDINATE IN GRID CALCULATION (C)
STO-3G - DEORTHOGONALIZE ORBITALS IN STO-3G BASIS (W)
SYMAVG - AVERAGE SYMMETRY EQUIVALENT ESP CHARGES (W)
SYMMETRY - IMPOSE SYMMETRY CONDITIONS (C)
T=n - A TIME OF n SECONDS REQUESTED (W)
THERMO - PERFORM A THERMODYNAMICS CALCULATION (O)
TIMES - PRINT TIMES OF VARIOUS STAGES (*)
T-PRIO - TIME TAKES PRIORITY IN DRC (O)
TRANS - THE SYSTEM IS A TRANSITION STATE
(USED IN THERMODYNAMICS CALCULATION) (C)
TRIPLET - TRIPLET STATE REQUIRED (C)
TS - USING EF ROUTINE FOR TS SEARCH (C)
UHF - UNRESTRICTED HARTREE-FOCK CALCULATION (C)
VDW - VAN DER WAALS RADIUS FOR ATOMS IN COSMO DEFINED BY USER (C)
VECTORS - PRINT FINAL EIGENVECTORS (O)
VELOCITY - SUPPLY THE INITIAL VELOCITY VECTOR IN A DRC CALCULATION (C)
WILLIAMS - USE WILLIAMS SURFACE (C)
X-PRIO - GEOMETRY CHANGES TAKE PRIORITY IN DRC (O)
XYZ - DO ALL GEOMETRIC OPERATIONS IN CARTESIAN COORDINATES (W)
Last updated on August 13th 1996