Inconsistency of PCS fields calculated from different susceptibility tensors

[patroklus97]

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

Glad I could be of help! And thank you for your help and the insightful conversation! I'm looking forward to further exploring the Spinach package.

Best wishes,

Adrian

[patroklus97]

Hello once again Ilya
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 g factor is provided, otherwise it uses the free electron value. In my case, no matter how or in which form I tried to provide g (manually via g=...; or as a .mat variable), oparse and mhz2gauss didn't seem to recognize and it and always used the free electron value. I tried to do some modifications and added "load('g.mat')" to oparse and furthermore explicitly added g in the brackets of mhz2gauss_mod(props.hfc.full.matrix{idx},g) in line 77. Doing so, it worked. So I don't know if I failed to provide g in my own code properly before or if the mentioned aspects in oparse were actual errors. In any case, I just wanted to let you know.

2. I had another look at the dft_density example with gaussian output data. I realized that at the end of the code, before plotting the pcs field, the pcs_3d values are modified by taking the square root of the absolute values and subsequent multiplication by the original sign. Why?

Kind regards,

Adrian

[kuprov]

1. Thanks - I'll take a look.

2. Colours. There are many ways for values to be mapped into colours; that square root compresses the palette somewhat to make it more visually friendly.