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Re^4: Error in CIS calculation...

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

There are two primary SCF convergence accelerators in Firefly called DIIS and SOSCF. You need to activate one of them:

 $scf soscf=.true. diis=.false. sogtol=1000 $end

or 

 $scf soscf=.false. diis=.true. ethrsh=1000 $end

Kind regards,
Alex Granovsky






On Wed Nov 5 '14 9:44am, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear Pavlo,
>Unfortunately GUESS=HCORE did not work. Please suggest me what to do.

>Kind Regards,

>On Mon Nov 3 '14 7:49am, Siddheshwar Chopra wrote
>-------------------------------------------------
>>Dear Pavlo,

>>Thanks for your guidance. I have just added GUESS=HCORE... I hope it works well.

>>Kind Regards,

>>On Mon Nov 3 '14 5:24am, Pavlo Solntsev wrote
>>---------------------------------------------
>>>A solution for this problem is simple. Just get better starting orbitals. See manual for details.

>>>Pavlo.
>>>
>>>
>>>
>>>
>>>On Sun Nov 2 '14 5:07pm, Siddheshwar Chopra wrote
>>>-------------------------------------------------
>>>>Dear Users,
>>>>This is the first time I have run a CITYP=CIS calculation. I was trying to optimize the first excited state. I get the following error:

>>>>                         TIMING STATISTICS ON NODE 0:
>>>> CPU        TIME:   STEP =  79971.86 ,  TOTAL =    80017.6 SECONDS ( 1333.6 MIN)
>>>> WALL CLOCK TIME:   STEP =  95814.03 ,  TOTAL =    95822.4 SECONDS ( 1597.0 MIN)
>>>> CPU UTILIZATION:   STEP =     83.47° TOTAL =      83.51SCBR> SCF DID NOT CONVERGE...NO CITYP=CIS      CALCULATION

>>>> ADDRESS 0x5FCC0952 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
>>>>
>>>>
>>>>Somebody please help me in this. I just understand that SCF did not converge. But how do I re-run this job or proceed further. For your reference please find attached the o/p file.

>>>>Kind Regards,


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