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Re: problem in finding the TS

Alex Granovsky
gran@classic.chem.msu.su


Hi,

it seems your mopac style z-matrix contains errors or
is not in proper format.

regards,
Alex Granovsky


On Tue Oct 26 '10 7:30am, Gomathi wrote
---------------------------------------
>Hi
>I am doing one simple pericyclic reaction. During running for the TS i got an error.
>the following is the input and output i have got.
>
>
> $CONTRL     RUNTYP=SADPOINT   COORD=ZMTMPC       $END                            
> $SYSTEM  TIMLIM=600  MEMORY=70000000    $END                                  
> $BASIS  GBASIS=N21   NGAUSS=3   NDFUNC=1  NPFUNC=1   $END                      
> $STATPT  NSTEP=200      hess=calc    $END            
> $SCF     SOSCF=.T.        $END                                                
> $DATA                                                                          
>pericyclic reactions           :  RHF/3-21G**                
>
>
>
>the error shown is

>RUN TITLE
>     ---------
> pericyclic reactions           :  RHF/3-21G**                                  

> THE POINT GROUP OF THE MOLECULE IS C1      
> THE ORDER OF THE PRINCIPAL AXIS IS     0
> ERROR DEFINING ATOM   4
> ITS REFERENCE ATOMS   0   0   0 CONTAIN A DUPLICATE
>
>
>I need the solution.

>Thank you

>Gomathi


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