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- Sat Feb 27, 2016 2:44 am
- Forum: General forum
- Topic: How to know Exp.Range from ORCA calculation?
- Replies: 1
- Views: 1984
How to know Exp.Range from ORCA calculation?
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'). Sys = xyz: [87x3 double] g: [2.0025 2.0048 2.0050] gFrame: [-0.0167 1.6028 -2.7478]...