Siddheshwar Chopra
sidhusai@gmail.com
$SYSTEM MEMORY=34459319 aoints=dist TIMLIM=5295600 KDIAG=-1 $END
$CONTRL INTTYP=HONDO ICUT=11 ITOL=30 RUNTYP=OPTIMIZE SCFTYP=RHF $END
$CONTRL DFTTYP=B3LYP COORD=UNIQUE NZVAR=3 $END
$CONTRL MAXIT=10000 MOLPLT=.t. PLTORB=.t. ECP=SBKJC $END
$BASIS GBASIS=SBKJC $END
$STATPT opttol=10E-7 NSTEP=200 Method=GDIIS HSSEND=.TRUE. $END
$SCF dirscf=.t. fdiff= .f. diis=.t. $END
$DFT HFX(1)=0.15 LMAX=41 NRAD=99 $end
$ZMAT DLC=.t. AUTO=.t. $END
$SCF NCONV=7 $END
$DATA
TiO2
C1
TI 22.0 -2.7439906036 -2.7281069598 -0.4118294433
O 8.0 -3.1097257096 -4.1115914499 0.4209344416
O 8.0 -3.1706230814 -1.3977023214 0.4765961088
$END
Please refer the following reference for the same:
J. Mater. Chem. A,2014, 2,637
Please help,
Kind Regards,