EasySpin forum

if the curry could include the fitting of the SH parameters such as coupling constant, ZFS parameters based on MH or MT data, it would be excellent!! what I am doing now is to write my own fitting function based on easyspin, simply minimizing the different between simulation results and the simulati...

Dears, I have a question concerning the easyspin. Let's say I have made a simulation of cw epr in powder, and found a peak somewhere (which is not acoalescence point of a looping transition), but not clear about the information of this peak, including the direction of the field, the two involved ene...

Hi Stefan,
Recently, let's say in the recent two weeks I am not able to get access to easyspin website from IP in China. While it is possible to make it from an IP out of here, do you have any idea why?
thanks very much!

regards,

ShangDa

Thank you very much for this update. Only a small suggestion, maybe you can also include another function calculating the partition function of a system. Since you need this to calculate curry in any case. I am also curious how do you calculate the numerical derivative ? I did this by finite differe...

To change cgs-emu to SI for magnetic susceptibility, why do you use
chizz_SI = chizz*10;

I would say use
4pi*10(-6)*chi-mol(SI, m3/mol) = chi-mol(cgs, emu/mol=cm3/mol)

one can refer to
J. Chem. Edu. 1972, 49, 114
Pure Appl Chem, 2005, 77, 497

Well, I see the new version, and I like it very much, especially the curry function. Actually I wrote a function to achieve this before you release this 5.0 version. I had a rough look of this function and realized that, maybe I am wrong, it is to simulate powder data, rather than single crystal one...

Hi Stefan,
when do you plan to publish the new features of the 5.0.0 version?

Today when I am using easyspin I received the following notation. *************************************************************** This EasySpin version will expire in 29 days. Please visit easyspin.org and download the latest version. *************************************************************** I...

Hi Stefan, Thanks very much for your reply, just now I include the Opt into the pepper simulation, with Opt.nKnots=[91,10]; Opt.Symmetry='Ci'; while the obtained spectrum is still the same, the coalescence still exists. I am now dealing with a very weak interaction system, the accurate simulation is...

Hi experts, Herein I encountered a problem with cw simulation. I have two different spins which I assume not coupled at all. I simulate the spectrum in two different ways: 1. Simulate the two spins separately and average the simulation; 2. Simulate the two spins as coupled spins but set the isotropi...