Re: GU: IRC Problems/Question

[ystenes@kjemi.unit.no (Martin Ystenes)]

>I just recently updated our GAMESS package from the '93 to '95 distribution and
>ran the tests that were with it, etc.
>As my first 'production' run I tried to run an IRC calculation on a
>ligand-exchange
>reaction but at the second function evaluation I achieved the following error:
> *** ERROR ***, ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN.
>NREC,LEN=    4      2304
> EXECUTION OF GAMESS TERMINATED ABNORMALLY AT Wed Jun 12 16:33:33 1996
>
>I am running on an SGI Indigo 2 single processor machine.
>My input deck looks like:
>!
>! LiAq5 IRC from TS.
>!
> $CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=IRC $END
> $SYSTEM MEMORY=2000000 $END
> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
> $INTGRL NDAR=16384 $END
> $DATA
>LiAq5 IRC path from TS
>C1
>LITHIUM        3.0           0.000000    0.000000   -0.071881
> ... etc
>HYDROGEN       1.0          -0.430863   -2.711278   -0.844301
> $END
> $IRC SADDLE=.TRUE. TSENGY=.TRUE. FREQ=21.1702
>      CMODE(1)=0.01397,0.08751,0.00000,-0.10694,-0.29383,0.00000,
> ... etc
> $END
>
>Comments:
>I took the geometry and imaginary mode from a Gaussian 92 job.
>To check the geometry and energy I requested TSENGY=.TRUE. and
>since it did have 1 imaginary mode, I used SADDLE=.TRUE.
>Does anybody know why this is failing? This is my first attempt at
>an IRC calculation.
>Why would it be trying to read a DAF record? My understanding is that
>this deals with the DICTIONARY file. Could there be a problem with my
>installation or the script.
>Thanks in advance to anybody who can shed some light on this.


> *****************  !  Cory C. Pye
>***   **    **  **  !  Graduate Student and Unpaid Sys Admin
>**   *  ****        !  Theoretical and Computational Chemistry
>**      *  *        !  cory@bohr.chem.mun.ca
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>***     *  *    **  !
> *****************  !  Les Hartree-Focks
>   *************    !  (Apologies to Montreal Canadien Fans)






Normally it means that he is looking for a Z-matrix, i.e. internal coordinates.

$ZMAT ZMAT=.... $END


Beate Ystenes

Unpaid Graduate Student and Paid Lab Educator