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	✘	✓	✓	✘	✘