- specifying basis sets, molecular orbitals, etc. in a transferable way...
- https://cclib.github.io/ exists for reading (vacuum) calculations in Python
- Simultaneous periodic electronic-structure (plane-waves, muffin-tin orbitals) & molecular vacuum methods (Gaussian Type Orbitals) ?
- Possible consumers:
- Post-HartreeFock Quantum-Chemistry methods
- Quantum Monte-Carlo (molecular Hamiltonian)
- Quantum chemistry by quantum computing (variational quantum eigensolvers, unitary coupled cluster etc.)