I was trying to employ simple dftd3 (s-dftd3) with psi4. I built s-dftd3 from source using meson, however, now I’m struggling to implement s-dftd3 in psi4. Psi4 and s-dftd3 module both are built from the source. Psi4 manual only mentions using s-dftd3 with
which I guess would work when both are installed through conda.
I then tried defining PYTHONPATH variable for s-dftd3 binary which do not work either. Psi4 manual does mention defining PYTHONPATH for s-dftd3.
It always complains that
Program s-dftd3 is registered with QCEngine, but cannot be found.
Any help would highly be appreciated.