Can anyone help me in calculating EPR parameters using G09?

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Michael Schmitt

I have not used Gaussian 09 but for a older version

UB3LYP/EPR-III SCF=TIGHT Prop=EPR Pop=(Minimal)

# UB3LYP/6-311G(d,p) Opt SCF=TIGHT Pop=(Minimal)

leads to good results.

Article Introduction to analyzing the solidification of multifunctio...

You fill find the data in the log-file. Unfortunately the file structure was varied. I have searched the lowest entry with energy and nearby the isotropic hyperfine coupling could be found.

Mostafa Y Nassar

I usually use G09 program to get the optimized structure and the required EPR parameters. Then, by using the obtained optimized structure and easy spin program (http://www.easyspin.org/), we can get the required EPR spectra. It is really very helpful.

All the best,

Faheem Abbas

Mostafa Y Nassar Could you please explain the route line for any simple molecule to find the EPR? I need a link to download the easy spin is it works with MATLAB?

I am really thankful to prof. Mostafa Y Nassar