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

DFTD4

gCP