Siddheshwar Chopra
sidhusai@gmail.com
Kind Regards,
On Tue May 27 '14 3:28pm, Alex Granovsky wrote
----------------------------------------------
>The relevant lines of output are:
> TOTAL NUMBER OF SHELLS = 11
> TOTAL NUMBER OF BASIS FUNCTIONS = 50
> NUMBER OF ELECTRONS = 38
> CHARGE OF MOLECULE = 0
> STATE MULTIPLICITY = 1
>
> NUMBER OF OCCUPIED ORBITALS (ALPHA) = 19
> NUMBER OF OCCUPIED ORBITALS (BETA ) = 19
>
> TOTAL NUMBER OF ATOMS = 3
> THE NUCLEAR REPULSION ENERGY IS 124.9770929777
>and
>
> THE ECP RUN REMOVES 14 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
>
> THE ADJUSTED NUCLEAR REPULSION ENERGY= 53.0405413922
>So to get the HOMO # you should take 19 and then subtract 14/2
>Kind regards,
>Alex Granovsky
>
>
>
>
>On Tue May 27 '14 12:34pm, Alex Granovsky wrote
>-----------------------------------------------
>>Hi,
>>You should take into account that ECP removes core electrons.
>>As a result, HOMO becomes orbital number 12, while LUMO is orbital
>>number 13. The HOMO-LUMO gap is then ca. 3 eV.
>>Kind regards,
>>Alex Granovsky
>>
>>
>>
>>
>>On Tue May 27 '14 10:16am, Siddheshwar Chopra wrote
>>---------------------------------------------------
>>>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,