I have some experience with Gaussian and Orca, but I don`t know how to run these type of calculations. Which basis sets are suitable to calculate this energy in ions such as Cu(I)? Which basis sets are suitable to calculate this energy in common organic ligands such as 1.10-phenanthroline?
in your Gaussian output (SCF energy output), you can find the output of the following form
SCF Done: E(RB3LYP) = -741.699156513 A.U. after 15 cycles
Convg = 0.1921D-08 -V/T = 2.0025
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -88.89929 -19.17938 -19.12436 -10.33327 -10.23018
Alpha occ. eigenvalues -- -10.21877 -10.20127 -10.19645 -7.98732 -5.94994
Alpha occ. eigenvalues -- -5.94587 -5.94367 -1.11905 -1.02012 -0.92076
Alpha occ. eigenvalues -- -0.76958 -0.76331 -0.66963 -0.58858 -0.57383
Alpha occ. eigenvalues -- -0.54383 -0.49192 -0.47127 -0.46296 -0.42282
Alpha occ. eigenvalues -- -0.41810 -0.40716 -0.40654 -0.36804 -0.33336
Alpha occ. eigenvalues -- -0.29481 -0.27556 -0.26765
Alpha virt. eigenvalues -- -0.06849 -0.01261 -0.00504 0.00443 0.01166
Alpha virt. eigenvalues -- 0.02175 0.02593 0.03787 0.04441 0.04811
Alpha virt. eigenvalues -- 0.05780 0.07331 0.07741 0.08277 0.08342
Alpha virt. eigenvalues -- 0.09257 0.09653 0.10834 0.11928 0.11981
Alpha virt. eigenvalues -- 0.12016 0.13247 0.13575 0.14358 0.14519
Alpha virt. eigenvalues -- 0.15106 0.15923 0.16972 0.17283 0.18446
Alpha virt. eigenvalues -- 0.19691 0.21071 0.22042 0.22920 0.23077
Alpha virt. eigenvalues -- 0.23299 0.24563 0.25722 0.28248 0.28266
Alpha virt. eigenvalues -- 0.29223 0.29706 0.31029 0.32658 0.32678
Alpha virt. eigenvalues -- 0.33050 0.33793 0.35953 0.37413 0.39726
Alpha virt. eigenvalues -- 0.42271 0.42983 0.45915 0.48228 0.50529
Alpha virt. eigenvalues -- 0.52012 0.52509 0.55182 0.55584 0.56995
Alpha virt. eigenvalues -- 0.58133 0.60009 0.60169 0.62936 0.65119
Alpha virt. eigenvalues -- 0.70393 0.71533 0.71819 0.72168 0.75745
Alpha virt. eigenvalues -- 0.77192 0.78421 0.79683 0.82432 0.83749
Alpha virt. eigenvalues -- 0.85433 0.87128 0.87500 0.92017 0.94824
Alpha virt. eigenvalues -- 0.98009 0.98584 1.00527 1.03454 1.05107
Alpha virt. eigenvalues -- 1.05442 1.07859 1.08191 1.12362 1.15067
Alpha virt. eigenvalues -- 1.19520 1.23108 1.23558 1.24969 1.32004
in this form, the last value in the Alphha Occ.eigenvalues gives the HOMO energy and the first value in the Alpha Virt.eigenfunction gives LUMO energy. if any doubt, go through the attachment, the values are colored in red.
in your Gaussian output (SCF energy output), you can find the output of the following form
SCF Done: E(RB3LYP) = -741.699156513 A.U. after 15 cycles
Convg = 0.1921D-08 -V/T = 2.0025
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -88.89929 -19.17938 -19.12436 -10.33327 -10.23018
Alpha occ. eigenvalues -- -10.21877 -10.20127 -10.19645 -7.98732 -5.94994
Alpha occ. eigenvalues -- -5.94587 -5.94367 -1.11905 -1.02012 -0.92076
Alpha occ. eigenvalues -- -0.76958 -0.76331 -0.66963 -0.58858 -0.57383
Alpha occ. eigenvalues -- -0.54383 -0.49192 -0.47127 -0.46296 -0.42282
Alpha occ. eigenvalues -- -0.41810 -0.40716 -0.40654 -0.36804 -0.33336
Alpha occ. eigenvalues -- -0.29481 -0.27556 -0.26765
Alpha virt. eigenvalues -- -0.06849 -0.01261 -0.00504 0.00443 0.01166
Alpha virt. eigenvalues -- 0.02175 0.02593 0.03787 0.04441 0.04811
Alpha virt. eigenvalues -- 0.05780 0.07331 0.07741 0.08277 0.08342
Alpha virt. eigenvalues -- 0.09257 0.09653 0.10834 0.11928 0.11981
Alpha virt. eigenvalues -- 0.12016 0.13247 0.13575 0.14358 0.14519
Alpha virt. eigenvalues -- 0.15106 0.15923 0.16972 0.17283 0.18446
Alpha virt. eigenvalues -- 0.19691 0.21071 0.22042 0.22920 0.23077
Alpha virt. eigenvalues -- 0.23299 0.24563 0.25722 0.28248 0.28266
Alpha virt. eigenvalues -- 0.29223 0.29706 0.31029 0.32658 0.32678
Alpha virt. eigenvalues -- 0.33050 0.33793 0.35953 0.37413 0.39726
Alpha virt. eigenvalues -- 0.42271 0.42983 0.45915 0.48228 0.50529
Alpha virt. eigenvalues -- 0.52012 0.52509 0.55182 0.55584 0.56995
Alpha virt. eigenvalues -- 0.58133 0.60009 0.60169 0.62936 0.65119
Alpha virt. eigenvalues -- 0.70393 0.71533 0.71819 0.72168 0.75745
Alpha virt. eigenvalues -- 0.77192 0.78421 0.79683 0.82432 0.83749
Alpha virt. eigenvalues -- 0.85433 0.87128 0.87500 0.92017 0.94824
Alpha virt. eigenvalues -- 0.98009 0.98584 1.00527 1.03454 1.05107
Alpha virt. eigenvalues -- 1.05442 1.07859 1.08191 1.12362 1.15067
Alpha virt. eigenvalues -- 1.19520 1.23108 1.23558 1.24969 1.32004
in this form, the last value in the Alphha Occ.eigenvalues gives the HOMO energy and the first value in the Alpha Virt.eigenfunction gives LUMO energy. if any doubt, go through the attachment, the values are colored in red.
Do the geometry optimization using opt keyword in Gaussian. You will have the data in output file as T. Karthick said.
Hi:
Are you settled on using DFT? Generally energy levels are more accurate using MPn with a large basis set. You can do a single point with MP4(SDQ)/6-311+G(d,p) for example. Otherwise, you can use the DFT results especially if they follow the qualitative trend you are looking for.
Good hunting.
Peter
Mr. Moral,
for optimization of phenanthroline and its ions, please find theoretical approach, which gives excellent correlations to the experimental optical properties:
1. 1,10-Phenanthrolinium hydrogensquarate monohydrate—A non-centrosymmetric structure from two non-chiral agents, Spectrochimica Acta Part A, 73, 2009, 929-935
Ts. Kolev, B.Koleva, R. Nikolova, R.Seidel, H. Mayer-Figge, M. Spiteller, W.S. Sheldrick
For Cu(I) you may used the theoretical levels in papers 2 and 3 (below), It is DFT based and provide highly meaningful information for the geometry and the optical properties:
2. Gas-phase CT-stabilized Ag(I) and Zn(II) metal–organic complexes – Experimental versus theoretical study, Polyhedron, 30, 2011, 2564-2573
Marc Lamshöft, Jürgen Storp, Bojidarka Ivanova, Michael Spiteller
3. AgI and ZnII complexes with possible application as NLO materials – Crystal structures and properties, Polyhedron, 30, 2011, 241-245
Bojidarka Ivanova, Michael Spiteller
Dear all; I am getting HOMO as -0.2085 and LUMO as -0.06912 and LUMO-HOMO and band gap of 0.13938. what are the units for this band gap? all calculation are from gaussian 09 calculation? also, how can I convert this value to the desired units for a band gap?
Dear John Mathaga,
you have calculated band gap in Hartee unit or a.u unit in Gausssian 09. If you want to convert it to eV then relation is 1 a.u = 27.2114 eV
Thank you jayanta Bera,
One more question, which is the beast method and basis set to use when determining the band gap for a compound that can be used in organic light emitting diode application (OLED)?
i agree with karthiks answer, it is the simplest way for ur calculation. plus u wanted to know what basis set suites cu(i) try the basis sets with these combos
b3lyp lanl2dz
pbeldz6311dp++
pbeldz6311dp
pbe631dp++
the way i see it ur using cu(i) and phen combo these basis sets combinations would do the job for optimisation. if u have any furthur querie i wil be happy to help .
hello dear Dr.
1-How to calculate energy gaps?
2- If Alphha Occ.eigenvalues gives the HOMO energy and beta Occ.eigenvalues gives the HOMO energy have had, then homo how calculate?
Hi rehanah,
Take last value of alpha occupied orbital and first value of alpha virtual orbital subtract both the two u Wil get energy gap for further help see my paper on Imodium hydrogen storage their r equations written. For any more help feel free to sent me a message via research gate.
Hope it helps.
Hello, can anyone please tell me how to calculate the energy of frontier orbitals (HOMO, LUMO) and energy gap (delta E) from the ORCA output file?
Once you have the output and check file, open the check file using Gauss view. Go to Edit--> MOs. In the "Visulaize" Tab you can load the HOMO or LUMO orbitals and also see the energies in Hartrees.
In ORCA,
after the optimization→open the file.out → search for ORBITAL ENERGIES → scroll down till OCC = 0 . The last orbital with OCC=1 is your HOMO, while the first OCC= 0 is your LUMO. In the last column there are their energies from which you can calculate the HOMO-LUMO gap.
Regards,
Emanuele
Dear all; I am getting HOMO as -0.23065 and LUMO as -0.07131 and energy of band gap of 4.3340e.V. what can be concluded now ?
Dear Rania Omrani,
The energies in Gaussian output file are in Hartree units. You have to convert it to eV by multiplying by a factor of 27.2114. So in your case, you are getting the correct band gap.
Dear Raphael Fernando Moral
you have calculated band gap in Hartee unit or a.u unit in Gausssian 09. If you
want to convert it to eV then relation is 1 a.u = 27.2114 eV
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