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Hello once again Ilya :D I have two small follow up remarks/questions. 1. I wanted to extract HFC tensors from an Orca output file via oparse.m to subsequently calculate PCS values. The subroutine automatically converts the HFC tensors from MHz to Gauss via mhz2gauss. The latter checks if a specific...

Right, of course! I think I was confused because the "cgs-ppm (aka cm^3/mol)" part in the description does not explicitly mention the additional 1e-6 (in my understanding e.g. -15*1e-6 cm³/mol = -15 cgs-ppm?). Those cgs/emu units still give me hard time sometimes :D :lol: Glad I could be o...

No problem, thanks for taking the time to answer! Thanks for the insights! I think I have now found the source of discrepancy regarding the magnitude of experimental and calculated chi_ax values. While browsing some Kernel utility functions I stumbled across cgsppm2ang, which made me realize that th...

Ok, so I redid the setup and there actually seemed to be a problem with the reference frames. This at least solved the problem of different orientations for the Orca chi and Spinach chi. But some main issues still remain. To demonstrate it more clearly, I provided the additional example of the same ...

Thanks, that would be great! And definitely a relief if it was something that simple. I attached the spin density file (as Eu_III_spindens.m, needs to be renamed to Eu_III.spindens.3d) So I assume in this case with distributed you mean the output from the Kuprov equation and not the multipole model ...

Hello Ilya, thanks for your response! 1. Unfortunately increasing the pad_size did not change anything for chi_ax (or otherwise really) (I tried 3 and 4). 2. Neither did the normalization of the density (is it really necessary though in case I exported it via orca_plot as .spindens.3d? since I could...

Dear SpinDynamics community, I was investigating a paramagnetic Eu(III) coordination complex (C3 symmetry) and wanted to calculate the PCS field and values using Spinach. To provide a appropriate spin density, g- and susceptibility tensor, I did a CASSCF calculation with Orca (details below) using t...