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 should create the input file (what exact keywords should I use specifically for the cfour part). Thank you!

This isn’t possible. While there are some “parts” you can have Psi4 do and some “parts” you can have CFOUR do, doing the DFT part in Psi4 and the NMR part in CFOUR isn’t theoretically possible. Those aren’t separable parts.

For future reference, the Psi4-CFOUR documentation is here.

Thank you for your swift response and for clearing this up. I was wondering if by chance is there a plan to add nmr calculations in the future to a stable version of psi4 or is there any experimental one which already has this ?

No. I’m not aware of any interest among developers to adding NMR support for any electronic structure methods. We’d love to have it, but it’s not of importance to our research, so we’re not going to spend the time to add it.

That said, we’re perfectly happy to support any developers who’d want to add it themselves.