Dear Friends,
I have used the below command to get the EPR spectrum in gaussian 09.
#B3LYP/LANL2DZ prop=epr nmr nosymm Iop(3/32=2) Iop(6/82=1)
Now I want to plot the EPR spectrum from the output. I have tried it with some visualization Softwares which could not help me. Can you suggest me, how to plot the spectrum.
With regards,
R. Radhika
Hello, i haven't work with gaussian, but with quantum espresso there is a special place to do postproc, maybe it's the same. The link here: http://www.quantum-espresso.org/wp-content/uploads/Doc/pp_user_guide.pdf
Or maybe to see the results you can use something like XCrysDen, try it.
Best regards
LM
Dear Saeideh Hosseini,
I refered all the materials sent by you. Thanks for that. But these materials are dealing with experimental EPR methods. I want to plot the spectrum by using theoretical methods.
With regards,
R. Radhika
If you mean electron paramagnetic resonance, you need EasySpin or Symphonia. They would not open your output files, but you can feed parameters manually. EasySpin can take ORCA calculation results
How can I calculate EPR parameters from Gaussian software? And also, how to get EPR peaks from Gaussian output files? How can I simulate of EPR spectra?
Yogendra,
With ORCA and EasySpin it could be done this way:
1. Calculation of parameters https://sites.google.com/site/orcainputlibrary/molecular-properties
2. Import of parameters to EasySpin http://easyspin.org/easyspin/documentation/orca.html
3. Add some default experimental parameters http://easyspin.org/easyspin/documentation/cwepr_exp.html
4. Calculate EPR spectrum (http://easyspin.org/easyspin/documentation/pepper.html for solid state for example)
As for Gaussian somewhere here something is described http://gaussian.com/prop/
Though I never used it and have no idea of what could be done in gaussian.
EPR spectrum is the result not only of the sample, but of the EPR device also. See, for example, Anatol' Abraham"s famous book. This problem can not be solved by the software only.
Eugene,
You are not quite right. Most important experimental parameters are included in spectrum simulation (e.g. frequency, range, sometimes temperature, modulation and so on). In fact, usually the only way to extract SH-parameters from experimental spectra - is to fit model spectrum to experiment and spectra are collected so that we avoid saturation, inhomogeneous field and we hence do not need to take them in account. So using some average frequency for, say, X-band, you can calculate and plot spectrum, and it would typically resemble experimental one.
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