Jia Huo
hjyyc0999@gmail.com
thank you very much for your suggestion. after adding d5 and izvar, the optimisation was much faster than without these keywords.
many thanks,
Jia
On Tue May 28 '13 1:27am, Alex Granovsky wrote
----------------------------------------------
>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