Firefly and PC GAMESS-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

check your input file for extra or missed spaces before $hess group.

regards,
Alex Granovsky

On Sat Aug 14 '10 8:13pm, Gomathi wrote
---------------------------------------
>Hi all,

>I used the following input for irc run.
>It is not running. i found out the Transition state by freezing two bond length, i can't able to find out in single froze. i gave $hess in my input. please give me suggestions.
>thank you in advance.

>with regards
>Gomathi.

>input

>$CONTRL   RUNTYP=IRC   COORD=cart    MAXIT=200      $END
> $SYSTEM   TIMLIM=600   MEMORY=70000000                        $END
> $BASIS    GBASIS=N31   NGAUSS=6   NDFUNC=1  NPFUNC=1          $END
> $STATPT   NSTEP=300    HESS=RDALL  HSSEND=.T.                 $END
> $SCF      DAMP=.T.     SOSCF=.T.                              $END
> $IRC      PACE=GS2     MXOPT=200   STRIDE=0.05  SADDLE=.T.     $END
> $IRC      NPOINT=200    FORWRD=.T.                           $END
> $DATA
>
>
>
>the following is my out put.
>
>
>JUMP AWAY FROM SADDLE POINT WILL BE FOUND FROM THE INPUT HESSIAN MATRIX
>
>
> JUMPING OFF SADDLE POINT ALONG THE IMAGINARY NORMAL MODE...
> **** ERROR, YOU MUST INPUT EITHER 1) A $HESS GROUP
> OR 2) BOTH FREQ AND CMODE IN $IRC.

> WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!
> PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES!
>
>
>
> EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 22:34:34 LT  14-AUG-2010
>      197406 WORDS OF    DYNAMIC MEMORY USED

> CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     130.19%
> STOP IN ABRT
>