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Re: IRC example?

Michal Krompiec
michal.krompiec@merckgroup.com


IRC is described on page 197 of the manual (FF8.2.0 full manual.pdf)
A small example: (molecule at saddle point geometry, $HESS group pasted from a preceding $HESSIAN calculation)
$CONTRL SCFTYP=RHF DFTTYP=B3LYP RUNTYP=IRC MAXIT=200
ICUT=11 COORD=UNIQUE D5=.TRUE. NZVAR=0
UNITS=ANGS  dftd=.t. ECP=NONE $END
$DFTD versn=4 $END
$SYSTEM MWORDS=300 TIMLIM=60000 mklnp=1 np=1   $END
$SCF SOSCF=.f. DIIS=.t. DIRSCF=.t. MAXDII=50 NPUNCH=2
FDIFF=.f. NCONV=7 $END
$INTGRL QFMM=.f. SCHWRZ=.TRUE. $END
$STATPT NSTEP=5000  OPTTOL=0.000001 METHOD=GDIIS dxmax=0.02 trmax=0.5
fmaxt=10000 trmin=0.001 noreg=0 ITBMAT=1000 hess=read $END
$irc npoint=500 stride=0.1 saddle=.t. forwrd=.f. mxopt=50 $end
$DATA
...
$END
$HESS
...
$END

Best,
Michal Krompiec

On Mon Feb 11 '19 4:18am, David Shobe wrote
-------------------------------------------
>Does anyone have an example/template for an IRC calculation? I can't find an example in the manual, and the $IRC group is not described there either.


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