Hi there, I am new to Psi4 and would like to know if it is possible to generate a wavefunction file (wfx preferably or wfn) from a SAPT calculation.
Thanks in advance
The SAPT method does not return a wfn object since it is an intermolecular theory and has no clearly defined wavefunction.
There is the HF wavefunction from the dimer calculation in principle but I think that is not what you are looking for, right?
A quick Google search tells me that “wfx” is a file format used by a QTAIM program. In which case, no. We can export FCHK, FCIDUMP, MOLDEN, CUBEPROP, and NBO files, but not WFN.
For future, it would have been good to put more context in the question about what a “wfx” file is.