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Specification of keywords
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Keywords
Subsections
Specification of keywords
Full list of keywords used in MOPAC
Definitions of keywords
& (C)
+ (C)
0SCF (O)
1ELECTRON (O)
1SCF (C)
AIDER (C)
AIGIN (C)
AIGOUT (O)
ANALYT (W)
AM1 (C)
BAR=n.nn (W)
BIRADICAL (C)
BONDS (O)
C.I.=n (C)
C.I.=(n,m)
CHARGE=n (C)
DCART (O)
DEBUG (O)
DENOUT (O)
DENSITY (O)
DEP (O)
DEPVAR=n.nn (C)
DFP (W)
DIPOLE (C)
DIPX (C)
DIPY (C)
DIPZ (C)
DMAX=n.nn (W)
DOUBLET (C)
DRC (C)
DRC=n.nnn (C)
DUMP (W)
ECHO (O)
EF (C)
EIGINV (W)
ENPART (O)
ESP (C)
ESPRST (W)
ESR (O)
EXCITED (C)
EXTERNAL=name (C)
FILL=n (C)
FLEPO (O)
FMAT
FORCE (C)
GEO-OK (W)
GNORM=n.nn (W)
GRADIENTS (O)
GRAPH (O)
HESS=n (W)
H-PRIORITY (O)
H-PRIORITY=n.nn (O)
IRC (C)
IRC=n (C)
ISOTOPE (O)
ITRY=NN (W)
IUPD=n (W)
K=(n.nn,n) (C)
KINETIC=n.nnn (C)
LARGE (O)
LINMIN (O)
LET (W)
LOCALIZE (O)
MAX
MECI (O)
MICROS=n (C)
Format for Microstates
MINDO/3 (C)
MMOK (C)
MODE (C)
MS=n
MULLIK (O)
NLLSQ (C)
NOANCI (W)
NODIIS (W)
NOINTER (O)
NOLOG (O)
NOMM (C)
NONR (W)
NOTHIEL (W)
NOXYZ (O)
NSURF (C)
OLDENS (W)
OLDGEO (C)
OPEN(n1,n2) (C)
ORIDE (W)
PARASOK (W)
PI (O)
PM3 (C)
POINT=n (C)
POINT1=n (C)
POINT2=n (C)
POTWRT (W)
POLAR (C)
Time-Dependent Hartree-Fock
POWSQ (C)
PRECISE (W)
PULAY (W)
QUARTET (C)
QUINTET (C)
RECALC=n
RESTART (W)
ROOT=n (C)
ROT=n (C)
SADDLE (C)
SCALE (C)
SCFCRT=n.nn (W)
SCINCR=n.nn
SETUP (C)
SETUP=name (C)
SEXTET (C)
SHIFT=n.nn (W)
SIGMA (C)
SINGLET (C)
SLOPE (C)
SPIN (O)
STEP (C)
STEP1=n.nnn (C)
STEP2=n.nnn (C)
STO3G (W)
SYMAVG (W)
SYMMETRY (C)
T= (W)
THERMO (O)
THERMO(nnn) (O)
THERMO(nnn,mmm) (O)
THERMO(nnn,mmm,lll) (O)
T-PRIORITY (O)
T-PRIORITY=n.nn (O)
TRANS (C)
TRANS=n (C)
TRIPLET (C)
UHF interpretation
RHF interpretation
TS (C)
UHF (C)
VECTORS (O)
VELOCITY (C)
WILLIAMS (C)
X-PRIORITY (O)
X-PRIORITY=n.nn (O)
XYZ (W)
Keywords that go together
root 2003-07-07
