Alex Granovsky
gran@classic.chem.msu.su
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,