Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Getting wrong result for TiO2 HOMO-LUMO gap...

Siddheshwar Chopra
sidhusai@gmail.com


Dear Users,
Please see the following code I am using to run for a single TiO2 molecule. I have used SBKJC and also 6-31G to get almost similar results for HOMO-LUMO gap. I am getting around 0.7 eV. However as far as literature goes, I should have got ~ 3 eV. As it a sngle TiO2 molecule, gap should have opened.

$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,


[ Previous ] [ Next ] [ Index ]           Tue May 27 '14 10:16am
[ Reply ] [ Edit ] [ Delete ]           This message read 427 times