Siddheshwar Chopra
sidhusai@gmail.com
Regards,
On Fri May 30 '14 1:08pm, Alex Granovsky wrote
----------------------------------------------
>Dear Siddheshwar,
>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
>
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>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,