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Re^6: Error in CIS calculation...

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

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
-------------------------------------------------
>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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