Alex Granovsky
gran@classic.chem.msu.su
normally, guess=huckel is much better guess than guess=hcore.
There are certain situations when guess=huckel does not
work properly, e.g. ECPs with nonstandard number of removed
electrons. In this situations one is limited to guess=hcore.
Kind regards,
Alex Granovsky
On Thu Nov 6 '14 5:22pm, Siddheshwar Chopra wrote
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>Dear Alex,
>I also tried guess=hcore, but it didnt help. Could you explain the reason Sir?
>I have always been using diis accelerator. Yes I will definitely add ETHRSH and let you know.
>Kind Regards,
>
>
>On Thu Nov 6 '14 12:46pm, Alex Granovsky wrote
>----------------------------------------------
>>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,