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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 | ✘ | ✓ | ✓ | ✘ | ✘ |
+------------+------------+---+---+---+------------+
|
