Large Number of nuclei and 2 electrons
Posted: Mon Apr 29, 2019 5:53 am
Greetings,
I'm trying to simulate an isotropic signal of a spin coupled system which contains two weakly coupled S = 1/2 spins and several nuclei. I have 8 N atoms and two I = 1/2 nuclei. All of them are coupled but the system is highly symmetric so all the nuclei are equivalent. garlic doesn't seem to allow more than one unpaired electron. And pepper doesn't allow me to define several equivalent nuclei.
I only need to fit sys.ee, but each spectrum takes quite a while to simulate, even though I am simulating only one crystal orientation (to emulate the isotropic solution spectra).
My question is if there is some way of speeding this up. Would it be faster if I calculate the spectrum in frequency domain, and then just convert it to magnetic field domain? g is around 2.05.
I appreciate any help.
Thank you very much!
Nicolas
I'm trying to simulate an isotropic signal of a spin coupled system which contains two weakly coupled S = 1/2 spins and several nuclei. I have 8 N atoms and two I = 1/2 nuclei. All of them are coupled but the system is highly symmetric so all the nuclei are equivalent. garlic doesn't seem to allow more than one unpaired electron. And pepper doesn't allow me to define several equivalent nuclei.
I only need to fit sys.ee, but each spectrum takes quite a while to simulate, even though I am simulating only one crystal orientation (to emulate the isotropic solution spectra).
My question is if there is some way of speeding this up. Would it be faster if I calculate the spectrum in frequency domain, and then just convert it to magnetic field domain? g is around 2.05.
I appreciate any help.
Thank you very much!
Nicolas