The time has come to make MolSym a useful package.
TODO
Integrate MolSym with the Psi4 finite difference driver replacing CDSalcs.
Make the necessary changes to Optking to enable symmetrized optimizations. Could be as simple as symmetrizing the gradients and Hessians
Replace the Psi4 symmetry detection algorithm and make sure there are no errors with molecules that have given the "Unrecognized point group bits" in the past (see https://github.com/psi4/psi4/issues/948)
Replace CdSalcs with our SALCs by using our Python code to create the associated C++ CdSalcs objects. This way we can slot in our SALCs without changing the underlying electronic structure codes
The time has come to make MolSym a useful package.
TODO