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Re^2: SCF cannot converge for B3LYP optimization of CoO cluster

Jia Huo
hjyyc0999@gmail.com


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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