Dear users,
I am trying to generate QM-derived torsion, angle and bond parameters for some molecules but I don’t know whether that is possible with Psi4.
My questions are: can I generate QM-derived torsion, angle and bond parameters for a molecule using Psi4? If yes, how? For instance, can I get the torsion/angle/bond parameters of a molecule with CCSD(T)/aug-cc-pVTZ (method/basis set) or B3LYP/aug-cc-pVDZ ?
Hope that you will help me.
Thanks.