This is a comprehensive list of requirements for the schema that is derived from both the high level aspirations and developed use cases. (Not comprehensive yet, working towards that goal!)
- Calculation environment properties: Code used, version, processor count, machines used, etc.
- Calculation setup properties of method used, convergence criteria, DFT functional specificiation, treatment of electron correlation (CCSD/MP2/etc).
- Energy/Gradient/Hessian Quantities
- Quantum Mechanical Variables - SCF Total Energy, CCSD Total Energy, (T) Energy, Individual contributions to the total energy
- Eigenvalues from SCF computations
- One-Electron Properties - Dipoles, Quadrupoles, etc
- Response properties - Polarizability, TDDFT states, NMR tensors, excited states in general
- AO Matrices - Density, Orbitals, Orbital Energies
- Standardized Basis Format - Defines AO Matrix representations
- Orbital Symmetry Labels
- Electron Counts - Alpha, Beta, Occupied,