Making MolSym useful in Psi4 #33
Description
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 ValidationError: Unrecognized point group bits: 96 psi4/psi4#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