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Re^2: problem in restart hessian.

Gomathi
tgomathi_goms@yahoo.co.in


$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=0.1  SADDLE=.T.     $END            
$IRC      NPOINT=200    FORWRD=.T.                           $END          
$DATA

this is my input.                                                                

On Wed Aug 4 '10 6:02pm, Alex Granovsky wrote
---------------------------------------------
>Hi,

>could you please attach your input file (compressed), to allow us to check what is wrong with your input?

>regards,
>Alex Granovsky

>On Fri Jul 30 '10 5:54pm, Gomathi wrote
>---------------------------------------
>>Hi

>>i had run a hessian irc, due to power shut down i stopped the program.
>>in previous runs i restart my hessian calculation.
>>but now i can't able to do the same.

>>i get the restart information from irc1 and respective $HESS FROM PUNCH file,
>>now it is not working,
>>give me suggestions please.

>>thank you in advance

>>gomathi.


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