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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 2827 kb attachment [ 002 DFT B3LYP IR.log ] 002 log file