TABLE I.

Interfaced programs in QCEngine and QCDB. For each, availability of one or more methods for energy (E), gradient (G), and Hessian (H) is shown, as well as collection of properties (e.g., one-electron energy or dipole) and wavefunction quantities (e.g., number of basis functions and orbitals). Symbols are present (), absent (), or inapplicable (). Non-QC programs are not suitable for QCDB. Program I/O is handled primarily through QCSchema API (Q), API (A), structured XML, JSON, binary (S), or text (T).

CMS program	QCEngine					QCDB			Cite	I/O
	E	G	H	Prop.	Wfn	E	G	H
Quantum chemistry
ADCC									44 and 45	A
CFOUR									46	TS
GAMESS									47	T
Molpro									48 and 49	S
MRChem									50 and 51	S
NWChem									52	T
Psi4									53	Q
Q-Chem									54	TS
Qcore									55	S
TeraChem									56 and 57	Q,T
Turbomole									58 and 59	T
Semi-empirical
MOPAC									60	T
xtb									61	Q
Molecular mechanics
OpenMM									62	A
RDKit									63	A
Analytical corrections
DFTD3									8 and 64	T
DFTD4									65 and 66	Q
gCP									67 and 68	T
MP2D									69 and 70	T
Machine learning inference
TorchANI									71–73	A