Alex Granovsky
gran@classic.chem.msu.su
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
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>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,