EasySpin forum

Hi everyone,

I am a relatively new user of EasySpin, and so need some help if anyone has a moment to spare:

Q1 - For simulating purposes I will need to use DFT calculations. I have access to different software (Dmol, Gaussian...) but not Orca. Hence my question: is EasySpin compatible with any other software than Orca? Is it possible to adapt the output of other software to make them readable by EasySpin? I am guessing outputs should not be that different.

Q2 - Also, for the basis (the orbitals description) to do the DFT calculations: are there any correspondences between Orca and Dmol basis for instance? What is relevant for the good g-parameter? This question is a bit farther off, but if any of you have an answer it would help me greatly.

Thanks in advance!
Alex

Q1: EasySpin only supports Orca. In the EPR community, Orca is by far the most used program to estimate EPR parameters. It's free and fairly easy to use. If you are more familiar with other programs, you can always write a script that reads the output file and generates a EasySpin-compatible spin system structure.

Q2: For calculating g value, make sure the geometry is converged and your basis is at least of VDZ quality. For organic radicals, the calculations are fairly reliable (make sure to include H-bonding partners); for transition metal complexes, your mileage may vary.

Thanks for the quick reply Stefan

One last question though: what would an EasySpin-compatible spin system structure require format-wise?

See the documentation on spin systems here.