NMR calculation

[ssj]

Hi!
I am planning to build a system to calculate nmr. So I am looking for a method to calculate nmr with psi4(if possible, in python). How can I calculate it? As far as i know, set_options({“CFOUR_GIAO”:“ON”}) might help, but I can’t find the way to calculate shielding tensors or anything like this. Chatgpt told nothing but lie.

[cmartinf]

Hi,

If you search in the forum there have been similar questions asked before:

NMR calculation in psi4

Hello there, I just installed cfour and psi4 together on the same pc. I was hoping on doing some wavefunction calculations using double hybrid functionals (like B2-PLYP or PTPSS) implemented in psi4 and using the result to make some NMR calculations in cfour ( I saw that cfour is implemented into psi4). I don’t know if this is actually possible, I saw on some forum that this is the only way to do nmr calculations with psi4, by using cfour. Can someone point me into the right direction on how I …

From that previous post you can tell that NMR calculations are not currently possible in Psi4.

Best regards,

[ssj]

Oh, I must have missed that. Thank you.