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Input
!
! NO3plus
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=OPTIMIZE COORD=ZMT $END
$CONTRL MAXIT=60 $END
$SYSTEM TIMLIM=100 MEMORY=5000000 $END
$STATPT NSTEP=100 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
NO3plus
CN 3
N1
O2 1 1.31
O3 1 1.31 2 120.0
O4 1 1.31 3 120.0 2 180.0 0
$END
Output
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 100 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-04 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 10 STPT = F
STSTEP = 1.000E-02 PROJCT= T
MAXDII = 20 NSKIP = 2
Das sind die weiteren Optionen (außer
NSTEP=100).
NSERCH= 2 ENERGY= -277.1268761
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 N1 7.0 0.0000000 0.0000000 0.0000000
2 O2 8.0 -0.0000538 -0.0000311 0.0000000
3 O2 8.0 0.0000538 -0.0000311 0.0000000
4 O2 8.0 0.0000000 0.0000621 0.0000000
MAXIMUM GRADIENT = 0.0000621 RMS GRADIENT = 0.0000311
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
$STATPT wäre in diesem Beispiel aber nicht notwendig gewesen!