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Danas
astdan@uaic.ro

I am trying to optimize and find the vibrational nodes of a molecule.
While for some molecules it was possible to solve this, for other I got the error  "FAILURE TO LOCATE STATIONARY POINT", and eventually it didn't calculate the vibrational nodes.
Even so,  the log file ended with "
EXECUTION OF FIREFLY TERMINATED NORMALLY".
I also noted that for molecules similar with this one, it took several days to optimize and calculate the vibrational nodes (Pentium Core 2 Duo 2.6GHz). I don't know, yet, how should I speed up the process.
Are NCONV and OPTTOL to tight for calculating the vibrational nodes?

This is the input file:

! ================================================================
! Input file for FireFly
! ================================================================
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=500 MULT=1 COORD=UNIQUE ICHARG=1 $END
$CONTROL INTTYP=HONDO ICUT=11 ITOL=30 $END
$CONTRL DFTTYP=B3LYP $END
! $CONTRL EXETYP=CHECK $END
$SYSTEM MEMORY=20000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$BASIS NPFUNC=1 NDFUNC=1 $END
$BASIS DIFFSP=.FALSE.  $END
$SCF DIRSCF=.TRUE. FDIFF=.FALSE. NCONV=6 $END
$STATPT OPTTOL=1e-5 NSTEP=500 HSSEND=.TRUE. $END
$FORCE VIBANL=.TRUE. $END
$DATA
Molecule specification
C1
---------

Please give me a hint how to modify the input file in order to avoid the failure concerning the stationary point and speed up the process of computing.

I attached the log file.

With best regards,
Danas

This message contains the 3953 kb attachment [ 1.log ] Log file