Hello. I am using psi4 in psithon mode. I would like to write normal mode data to Molden, but having some difficulty.
set normal_modes_write on
The above does not work and I have tried many different syntax. Should I expect two molden files, one for wfn, and one for normal modes? Can anyone help?
Also, can psi4 output calculated bond lengths after optimisation, or do I need to calculate them from the resulting cartesian coordinates?