Thank you very much for your reply! I am trying your latest published version now, 1.2.1437 but let me make sure I understand it right first.
1. I am trying to see spin locking effects on the singlet states. So for example after the M2S sequence I need to quench the chemical shift difference so that no leakage happens from the singlet to the triplet due to the coherent mixing. Please let me know how to implement that in spinach.
2. I see the "bas.formalism" input in the new version, I have not tried yet, but this is not in the 1.2.1437 version right? In that case, I will wait for the new version officially coming out. I guess if I can read out the zeeman base density matrix at the end of the evolution it will be very useful. As to calculation itself, I am not sure, does the change into zeeman basis slow down the calculation or increase the demand for RAM since you have an excellent way to store tensors as numbers, if I remembered right.
3. For the DFT, I guess I will run some training set to see if they make a systematic difference.
Again, thank you very much! I will for sure keep the version you gave me confidential, I notice also that the package you gave me probably is the core not including everything since it is much smaller than the 1.2.1437, but anyway, look forward to your new version!