Gomathi
tgomathi_goms@yahoo.co.in
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 YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!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
>>