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Re^3: SCF cannot converge for B3LYP optimization of CoO cluster

Alex Granovsky
gran@classic.chem.msu.su


Dear Jia,

In addition to Masoud's suggestion, add the following to your input file:

 $contrl d5=.t. $end

The basis set you are using needs this option by design
(it's sperical basis set)

Another option to use is:

 $contrl nzvar=1 $end

to use DLCs and to speed up geometry optimization.

Finally, it's good idea to use symmetry, if any.

Hope this helps.

Kind regards,
Alex Granovsky


On Mon May 27 '13 12:23pm, Jia Huo wrote
----------------------------------------
>Dear Masoud,

>thank you very much for your suggestion. I'll try it now.

>best regards,

>Jia

>On Mon May 27 '13 5:03am, Masoud Nahali wrote
>---------------------------------------------
>>Dear Jia

>>Please rise the MAXIT to 300 and add "MAXDII=40" to the $SCF. Then let us know you can figure the convergence issue out or not ?  Ciao, m

>>Sincerely Yours
>>Masoud Nahali
>>SUT
>>
>>
>>
>>On Mon May 27 '13 2:44am, Jia Huo wrote
>>---------------------------------------
>>>Dear All,

>>>i have tried to optimize a CoO cluster using B3LYP_TZVPP. even though i have tried the suggestion in the output file, i still couldn't make SCF converged: SCF converge for first 3 steps but failed after that.

>>>the input file is
>>>! PCGAMESS STYLE B3LYP OPTIMIZATION CALCULATION OF COBALT OXIDE COMPLEX
>>> $CONTRL SCFTYP=UHF DFTTYP=B3LYP maxit=200 runtyp=optimize ICHARG=0 MULT=3 $END
>>> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 $END
>>> $SYSTEM TIMLIM=10000 MEMORY=100000000 $END
>>> $BASIS  EXTFIL=.T. GBASIS=TZVPP $END
>>> $SCF    DIRSCF=.True. FDIFF=.FALSE. DIIS=.T. SOSCF=.F. $END
>>> $GUESS  GUESS=HUCKEL KDIAG=0 $END
>>> $STATPT NSTEP=200 OPTTOL=1e-05 $END
>>> $DATA
>>> UHF/B3LYP/TZVPP C4H4O8Co2
>>> C1      
>>>OXYGEN      8.0     14.190477831        13.531629284        11.184729037
>>>OXYGEN      8.0     14.118975084        10.850079641        11.260893205
>>>CARBON      6.0     14.605933600        13.943005986        12.300263974
>>>HYDROGEN    1.0     15.400965861        14.696206805        12.267837538
>>>OXYGEN      8.0     11.507982408        13.603735483        11.218087165
>>>OXYGEN      8.0     11.436999908        10.922597992        11.294029467
>>>CARBON      6.0     11.144325716        14.036447002        12.343562832
>>>HYDROGEN    1.0     10.390516134        14.831479021        12.331058759
>>>OXYGEN      8.0     14.149980345        10.915251093        13.524442405
>>>OXYGEN      8.0     14.221301758        13.596328867        13.448273469
>>>CARBON      6.0     14.513791536        10.482622041        12.398984237
>>>HYDROGEN    1.0     15.267592776         9.687590339        12.411583205
>>>OXYGEN      8.0     11.467526545        10.987491299        13.557565990
>>>OXYGEN      8.0     11.539298334        13.669078574        13.481621545
>>>CARBON      6.0     11.052280192        10.575966507        12.442012400
>>>HYDROGEN    1.0     10.257360187         9.822632151        12.474346671
>>>COBALT     27.0     12.812527956        12.224553743        11.144743301
>>>COBALT     27.0     12.845592368        12.294513594        13.597688767
>>> $END

>>>the output file is shown in attachment.

>>>Could you please give me some suggestion what should i do to converge SCF?

>>>Many thanks,

>>>Jia


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