Siddheshwar Chopra
sidhusai@gmail.com
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,