I try to compute the orbital energies of transition metals with ORCA. However, the output files (produced by Avogadro) allways contain only the highest occupied orbital energies (HOMO-8 and upwards) and many more unoccupied orbitals. How do I compute all occupied orbitals down to core level?
Dear Martin Wortmann ,
For visualizing all your orbitals you may consider other (free) softwares :
You could try visualizing with Multiwfn for example, loading your output file :
http://sobereva.com/multiwfn/
This software has other powerful utilities that might be of interest for you. If it doesn't work directly with the ouput file, the submodule of orca, i.e. "orca_2mkl" can generate a molden file easily read by multiwfn using this command: "orca_2mkl my_file -molden" (without using any extension, it will detect your gbw file). The generated molden.input file can then be read by Multiwfn without problem.
You could also use Molden :
https://www.theochem.ru.nl/molden/
For this latter, I know it has some problem reading an output file from ORCA that's why you could generate a "fake" gaussian output file from your orca output file using this utility (from the same author of Multiwfn) :
http://sobereva.com/soft/OfakeG/
Hope this could help you!
Corentin Lefebvre thanks for the advice. Multiwfn does look interesting. The problem is that this way I still have to rely on the ORCA output file, which only contains the highest occupied orbitals.
Dear Martin Wortmann ,
Could you give the first lines of your input files? After doing a calculation with ORCA ((U)MP2/Def2-TZVP) I have an access to unoccupied orbitals and their energies (as well as occupied orbitals) in the output file (ORCA 4.2.0) just opening with "Vi":
----------------
ORBITAL ENERGIES
----------------
SPIN UP ORBITALS
NO OCC E(Eh) E(eV)
0 1.0000 -104.881687 -2853.9758
1 1.0000 -104.881686 -2853.9758
2 1.0000 -11.343829 -308.6813
3 1.0000 -10.608470 -288.6711
4 1.0000 -10.608455 -288.6707
5 1.0000 -8.076207 -219.7648
6 1.0000 -8.076205 -219.7647
7 1.0000 -8.074684 -219.7233
8 1.0000 -8.074683 -219.7233
9 1.0000 -8.070260 -219.6029
10 1.0000 -8.070258 -219.6029
11 1.0000 -1.220588 -33.2139
12 1.0000 -1.137288 -30.9472
13 1.0000 -0.794823 -21.6282
14 1.0000 -0.622776 -16.9466
15 1.0000 -0.612216 -16.6592
16 1.0000 -0.540342 -14.7035
17 1.0000 -0.511439 -13.9170
18 1.0000 -0.475778 -12.9466
19 1.0000 -0.330216 -8.9856
20 0.0000 0.028728 0.7817
21 0.0000 0.170731 4.6458
22 0.0000 0.231283 6.2935
23 0.0000 0.249048 6.7769
24 0.0000 0.311256 8.4697
25 0.0000 0.334852 9.1118
26 0.0000 0.365961 9.9583
27 0.0000 0.437378 11.9017
28 0.0000 0.468450 12.7472
29 0.0000 0.478696 13.0260
30 0.0000 0.501397 13.6437
..................... ∞
Maybe it is only a problem intrinsic to Avogadro to show only to the HOMO+8 occupied orbitals without asking to it to show the upwards?
My input file for a single Pd atom is this:
! BP RI SP def2-TZVPP def2/J
* xyz 0 1
Pd -0.17025 0.92372 0.00000
*
My ORCA output file contains the following orbital energies:
NO OCC E(Eh) E(eV)
0 2.0000 -3.194003 -86.9132
1 2.0000 -1.915377 -52.1200
2 2.0000 -1.915340 -52.1191
3 2.0000 -1.915270 -52.1171
4 2.0000 -0.141151 -3.8409
5 2.0000 -0.141146 -3.8408
6 2.0000 -0.141063 -3.8385
7 2.0000 -0.141020 -3.8374
8 2.0000 -0.141003 -3.8369
9 0.0000 -0.122370 -3.3299
10 0.0000 0.000971 0.0264
11 0.0000 0.001008 0.0274
12 0.0000 0.001029 0.0280
and many more unoccupied orbitals...
Ok, with the help of the orca forum and manual the problem could be solved. The basis set that I used uses effective core potentials for heavy elements, where the 1s, 2s, 2p, 3s, 3p, and 3d electrons are represented by the ECP to reduce calculation time. (https://sites.google.com/site/orcainputlibrary/effective-core-potentials?pli=1)
A basis set which uses a scalar relativistic method without ECP is needed to get all orbital energies (https://sites.google.com/site/orcainputlibrary/relativistic-approximations).
Heres the result ;)
NO OCC E(Eh) E(eV)
0 2.0000 -886.433657 -24121.0861
1 2.0000 -129.491786 -3523.6506
2 2.0000 -116.191829 -3161.7404
3 2.0000 -116.191828 -3161.7404
4 2.0000 -116.191825 -3161.7403
5 2.0000 -23.345339 -635.2590
6 2.0000 -18.957123 -515.8495
7 2.0000 -18.957122 -515.8495
8 2.0000 -18.957116 -515.8494
9 2.0000 -11.955999 -325.3393
10 2.0000 -11.955999 -325.3393
11 2.0000 -11.955995 -325.3392
12 2.0000 -11.955994 -325.3391
13 2.0000 -11.955993 -325.3391
14 2.0000 -3.119595 -84.8885
15 2.0000 -1.867708 -50.8229
16 2.0000 -1.867706 -50.8229
17 2.0000 -1.867702 -50.8228
18 2.0000 -0.134168 -3.6509
19 2.0000 -0.134167 -3.6509
20 2.0000 -0.134164 -3.6508
21 2.0000 -0.134159 -3.6507
22 2.0000 -0.134159 -3.6506
23 0.0000 -0.114588 -3.1181
24 0.0000 0.012121 0.3298
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