Alex Granovsky
gran@classic.chem.msu.su
you should always use orbitals and orbital energies obtained at optimized geometry.
From your output:
E(HOMO)=-0.2316 E(LUMO)= -0.1198
HOMO-LUMO gap = 0.1118 au = 3.04219 eV
Kind regards,
Alex Granovsky
On Fri May 30 '14 7:33am, Siddheshwar Chopra wrote
--------------------------------------------------
>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,