SpinDynamics.org User Support Forum

I had a look, yes - we did put the number of electrons in for the exact reason that you describe: on our calculations (using Gaussian) we did always have a hard-to-explain integer multiplier that was needed for the data to match up. The integer was always equal to the nominal number of unpaired elec...

Alas, relaxation to thermodynamic equlibrium cannot be combined with equilibrating chemical kinetics. This is because relaxation theory treats equilibration as a coupling to the unit state and there is only one unit state and its population is by definition concentration-independent. Another way of ...

Hint: people will not do your project for you. :) 1. Yes; you do need to track the clock because phases in magnetic resonance are relative to the reference clock. 2. There is no way; Spinach uses a spherical tensor basis set. Express your projector in that basis set and then take the inner product. ...

Ah, that's a long story. Operators and states in spin dynamics should never be normalised. Technical details are in Section 1.6.3.3 ("Normalisation-Commutation Dilemma") here: https://link.springer.com/chapter/10.1007/978-3-031-05607-9_1 Briefly, the SU(2) commutation relations like [Sx,Sy...

Not reproduced locally. The enclosed test across all formalisms runs correctly. Can you run the enclosed file on your end to see if works?

Yes, see examples/dnp_*, examples/esr_*, examples/nmr_paramag, examples/giant_spin directories.

Yep, loop is best for real-life modelling cases. I normally just implement the sequence literally: pulse by pulse, delay by delay, including any repetitions. Then it's a formally exact simulation that usually just works. There is a very recent function called steady.m - you could compute the sequenc...

Thermal equilibrium in proton-carbon system is actually 1 + alpha*(Hz+0.25*Cz) where alpha is a small number (around 1e-5, quantum tech people like to pretend it does not exist) and the quarter appears because the magnetogyric ratio of carbon is around four times smaller than that of proton. To take...

By reading the manual and looking at the example set provided.

Of course there is - simply edit that line in the code and output as many as you wish!