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Danas
astdan@uaic.ro

Input file:

! ================================================================
! Input file for FireFly
! ================================================================
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=500 MULT=1 COORD=UNIQUE ICHARG=0 $END
$CONTROL INTTYP=HONDO ICUT=11 ITOL=30 $END
! $CONTRL EXETYP=CHECK $END
$SYSTEM TIMLIM=99999 MEMORY=20000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$BASIS NPFUNC=1 NDFUNC=1 $END
$BASIS DIFFSP=.TRUE.  $END
$SCF DIRSCF=.TRUE. FDIFF=.FALSE. NCONV=6 DIIS=.TRUE. SOSCF=.FALSE. $END
$STATPT OPTTOL=1e-5 NSTEP=500 HSSEND=.TRUE. $END
$FORCE VIBANL=.TRUE. $END
$DATA
Molecule specification
C1
------------------

I got the error:

THE ORBITAL HESSIAN IS NOT POSITIVE DEFINITE.
MOST OFTEN THIS IS CAUSED BY USE OF AN INAPPROPRIATE WAVEFUNCTION.
CHANGE SCFTYP, OR CHECK HOMO/LUMO FILLING ORDER.

I attached the log file.

While for another input file (another molecule) it didn't calculate the vibrational nodes. I attached, also, the log file.

If necessary I shall add the complete input files.

Thank you.







On Wed Aug 15 '12 5:38pm, Solntsev Pasha wrote
----------------------------------------------
>Dear Danas.

>You have very tight nconv. In your case program suggests you to use nconv=7 or even better nconv=6. Also, i don't think you need OPTTOL=1e-7. Value 1e-5 should be adequate.
>
>
>Best,
>Pavel.
>
>
>
>On Wed Aug 15 '12 5:02pm, Danas wrote
>-------------------------------------
>>Dear all,

>>I am trying to optimize a molecule and also to find the vibrational nodes, but I got the following error:
>>
>>
>>FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
>>     UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

>>While for other molecules it worked even without

>>$SCF DIIS=.TRUE. SOSCF=.FALSE. $END

>>which I added later (and I got the same error), for this molecule I wasn't able to find a way to optimize it.

>>The input is:

>>! ================================================================
>>! Input file for FireFly
>>! ================================================================
>> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=500 MULT=1 COORD=UNIQUE ICHARG=0 $END
>> $CONTROL INTTYP=HONDO ICUT=11 ITOL=30 $END
>> $CONTRL DFTTYP=B3LYP $END
>> ! $CONTRL EXETYP=CHECK $END
>> $SYSTEM TIMLIM=9999 MEMORY=8000000 $END
>> $BASIS GBASIS=N31 NGAUSS=6 $END
>> $BASIS NPFUNC=1 NDFUNC=1 $END
>> $BASIS DIFFSP=.TRUE.  $END
>> $SCF DIRSCF=.TRUE. FDIFF=.FALSE. NCONV=8 DIIS=.TRUE. SOSCF=.FALSE. $END
>> $STATPT OPTTOL=1e-7 NSTEP=500 HSSEND=.TRUE. $END
>> $FORCE VIBANL=.TRUE. $END
>> $DATA
>>Molecule specification
>>C1
>>.................

>>I also attaches the log file.

>>Any piece of advice will be appreciated.
>>Thank you in advance,
>>Danas
>>
>>
>>

This message contains the 6615 kb attachment [ 9 HF.log ] 9 log file