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Re^2: problem in running irc

Gomathi
tgomathi_goms@yahoo.co.in


Hi,

thank you very much.
i had made a mistake by giving spaces. now i can able to run the program.
Thank you one again.

best regards,
Gomathi.




On Mon Aug 16 '10 3:27pm, Alex Granovsky wrote
----------------------------------------------
>Hi,

>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 YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!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
>>


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