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christiansen

You system has two spin entities, a s=2 and an s=1/2, but Sys.nucs and Sys.A has three entries. That does not match - only one nucleus can be associated with each spin centre.

christiansen

Dear Easyspin Community I have, with limited success, been trying to optimise the match between simulations and data measured on a home-built HF EPR setup. My data is measured with frequencies between 128 and 660 GHz. My collaborators told me that the the instrument was setup in a "double-pass&...

christiansen

If each ligand has one electron delocalised across its pi system, you simply model by a single s=1/2. So one s = 3/2 and three s=1/2 in total.

christiansen

Dear Easyspin community I wonder, how is the spatial dependence of the dipolar interaction implemented in Easyspin? Usually, the dipolar energy between two magnetic moments is defined by their dot product as well as their projections along the vector that separates them. For example, consider four s...

christiansen

Problem solved

christiansen

Dear Easyspin community Is there any way to use a user-defined Hamiltonian to compute magnetic data of a spin system using "curry"? I have written an algorithm to add another interaction to the matrix generated by "ham" and I would like to compute the magnetism of the resulting s...

christiansen

What I mean is that Easyspin clearly adds a significant baseline correction to the fitted spectrum. The curvature of the green line at the largest B-fields is from the baseline, not from the spectrum. I think the baseline added to the calculated spectrum may distort the relative intensities of the c...

christiansen

It looks like your fit has at a quite hefty baseline correction. Does the problem persist without baseline, or if the baseline is restricted to a constant?

christiansen

Thank you once again! I was not aware these features were built into Easyspin. I even found 'convspec' which produces the line shape and does the convolution all in one line.

christiansen

Follow-up question: I use Matlab's "normpdf" to generate a gaussian array for the convolution and "conv" with the kwarg "same" to perform the convolution. However, I find that the resulting spectra depend on my x-array spacing in the pdf array. Am I doing something wron...

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Search found 21 matches

Re: Assistance Required in Defining Spin for a Metal Radical System in Easyspin

Optimising simulations to match data from non-standard setups

Re: Assistance Required in Defining Spin for a Metal Radical System in Easyspin

Spatial dependence of dipolar interaction?

Re: User-defined Hamiltonian algorithm for "curry"

User-defined Hamiltonian algorithm for "curry"

Re: Seeking suggestions to fit EPR spectrum of a Fe(III) complex having both high-spin and low-spin components

Re: Seeking suggestions to fit EPR spectrum of a Fe(III) complex having both high-spin and low-spin components

Re: Different Line Width for Different Transitions?

Re: Different Line Width for Different Transitions?