BSSE-corrected optimisation and anharmonic frequencies

Dear psi4 team!

Is it possible to perform BSSE-corrected geometry optimisations (such as in Gaussian by combining the “counterpoise=N” option with the “opt” keyword)?

Additionally, is there an user-friendly way to compute anharmonic frequencies and vibrational-rotational coupling constants for polyatomic molecules?

Many thanks,

Peter

Hi Peter,

There is not a user-friendly way to compute anharmonic frequencies and vibrational-rotational coupling constants. I’ve recently started work on this but will take some time to complete.

Justin