How to know Exp.Range from ORCA calculation?

[philippt]

Hi,

I have never done sth with EPR spectra but need to calculate them now for experimentalists.

An ORCA 3.0.3-calculation yielded me the prop-file that I loaded into matlab using Sys = orca2easyspin('/path/to/prop').

Code: Select all

Sys = 

       xyz: [87x3 double]
         g: [2.0025 2.0048 2.0050]
    gFrame: [-0.0167 1.6028 -2.7478]
      Nucs: [1x77 char]
         A: [39x3 double]
    AFrame: [39x3 double]
         Q: [39x3 double]
    QFrame: [39x3 double]

Now your documentation says that I need to enter a few "Exp"-variables as Sys.lwpp, Exp.mwFreq and Exp.Range. Wherefrom do I get these data?
Especially how can I guess/find the Exp.Range values from my ORCA output?

Thanks in advance
Philipp

[Shorku]

Generally, experimental parameters to plot calculated spectrum can be whatever you want (given frequency is reasonable for a typical experiment and your spectrum gets in the range). But to compare with experiment it is advisable to take same parameters as experimentalists took. If you are to predict spectrum before the experiment, just ask for the approximate frequency they are operating, calculate center of spectrum with usual hw=gbH and look at HFCies to get approximate range (or just take whatever range until ES stops alarming that spectrum is out of range).
All these parameters are experimantally set, they are not related to calculation (just like range in UV-vis spectroscopy)
As for lw, it depends on numerous things like relaxation, small hfc with other nuclei e t.c., and it is not a straightforward task to calculate it, hence again take whatever reasonable, not to small, not too large.