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Re^5: Error in CIS calculation...

Siddheshwar Chopra
sidhusai@gmail.com


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,


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