Jia Huo
hjyyc0999@gmail.com
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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[ This message was edited on Mon May 27 '13 at 2:44am by the author ]