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Re^7: Getting wrong result for TiO2 HOMO-LUMO gap...

Siddheshwar Chopra
sidhusai@gmail.com


Dear Alex,
Please find attached the TiO2 o/p file for your reference. I used 1 Hartree=27.21 eV. Please let me know what wrong am I doing.

Kind Regards,

On Thu May 29 '14 3:12pm, Alex Granovsky wrote
----------------------------------------------
>Most likely, you are using wrong conversion factor from au to eV.

>Kind regards,
>Alex Granovsky
>
>
>
>On Thu May 29 '14 7:11am, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear Alex,
>>Yes you said right..HOMO orbital is 19th. But I am getting 0.68eV using 6-31G. Could you please help me?

>>Kind Regards,

>>On Wed May 28 '14 3:49pm, Alex Granovsky wrote
>>----------------------------------------------
>>>Hello,

>>>with 6-31G, HOMO is orbital # 19

>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>On Wed May 28 '14 8:24am, Siddheshwar Chopra wrote
>>>--------------------------------------------------
>>>>Dear Alex,
>>>>A BIG Thanks for that explanation. The problem is solved..
>>>>But could you try with 6-31G also. I got the same problem here too. Please have a look at that.

>>>>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,

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