Program Overview
================

The general capabilities available through QCEngine for each program can be
found below:

Quantum Chemistry
-----------------

+---------------+------------+---+---+---+------------+--------------+
| Program       | Production | E | G | H | Properties | Wavefunction |
+===============+============+===+===+===+============+==============+
| adcc          | ✘          | ✓ | ✘ | ✘ | ✓          | ✘            |
+---------------+------------+---+---+---+------------+--------------+
| CFOUR         | ✘          | ✓ | ✓ | ✘ | ✓          | ✘            |
+---------------+------------+---+---+---+------------+--------------+
| Qcore (Entos) | ✘          | ✓ | ✓ | ✓ | ✘          | ✓            |
+---------------+------------+---+---+---+------------+--------------+
| GAMESS        | ✘          | ✓ | ✓ | ✘ | ✓          | ✘            |
+---------------+------------+---+---+---+------------+--------------+
| MRChem        | ✓          | ✓ | ✓ | ✘ | ✓          | ✘            |
+---------------+------------+---+---+---+------------+--------------+
| Molpro        | ✓          | ✓ | ✓ | ✘ | ✓          | ✘            |
+---------------+------------+---+---+---+------------+--------------+
| NWChem        | ✘          | ✓ | ✓ | ✓ | ✓          | ✘            |
+---------------+------------+---+---+---+------------+--------------+
| Psi4          | ✓          | ✓ | ✓ | ✓ | ✓          | ✓            |
+---------------+------------+---+---+---+------------+--------------+
| Q-Chem        | ✘          | ✓ | ✓ | ✓ | ✘          | ✘            |
+---------------+------------+---+---+---+------------+--------------+
| Terachem      | ✘          | ✓ | ✓ | ✘ | ✘          | ✘            |
+---------------+------------+---+---+---+------------+--------------+
| Terachem PBS  | ✘          | ✓ | ✓ | ✘ | ✘          | ✘            |
+---------------+------------+---+---+---+------------+--------------+
| Turbomole     | ✘          | ✓ | ✓ | ✘ | ✘          | ✘            |
+---------------+------------+---+---+---+------------+--------------+

Semi-Empirical
--------------

+------------+------------+---+---+---+------------+--------------+
| Program    | Production | E | G | H | Properties | Wavefunction +
+============+============+===+===+===+============+==============+
| MOPAC      | ✓          | ✓ | ✓ | ✘ | ✓          | ✘            |
+------------+------------+---+---+---+------------+--------------+
| xtb        | ✘          | ✓ | ✓ | ✘ | ✓          | ✘            |
+------------+------------+---+---+---+------------+--------------+

AI Potential
------------

+------------+------------+---+---+---+------------+
| Program    | Production | E | G | H | Properties |
+============+============+===+===+===+============+
| TorchANI   | ✓          | ✓ | ✓ | ✘ | ✓          |
+------------+------------+---+---+---+------------+

Molecular Mechanics
-------------------

+------------+------------+---+---+---+------------+
| Program    | Production | E | G | H | Properties |
+============+============+===+===+===+============+
| OpenMM     | ✘          | ✓ | ✓ | ✘ | ✓          |
+------------+------------+---+---+---+------------+
| RDKit      | ✓          | ✓ | ✓ | ✘ | ✓          |
+------------+------------+---+---+---+------------+

Analytical Corrections
----------------------

+------------+------------+---+---+---+------------+
| Program    | Production | E | G | H | Properties |
+============+============+===+===+===+============+
| DFTD3      | ✓          | ✓ | ✓ | ✘ | ✘          |
+------------+------------+---+---+---+------------+
| s-DFTD3    | ✓          | ✓ | ✓ | ✘ | ✘          |
+------------+------------+---+---+---+------------+
| DFTD4      | ✓          | ✓ | ✓ | ✘ | ✘          |
+------------+------------+---+---+---+------------+
| gCP        | ✘          | ✓ | ✓ | ✘ | ✘          |
+------------+------------+---+---+---+------------+