Program Overview

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

Quantum Chemistry

Program

Production

E

G

H

Properties

Wavefunction

CFOUR

Entos

GAMESS

Molpro

NWChem

Psi4

Q-Chem

Terachem

Turbomole

Semi-Emperical

Program

Production

E

G

H

Properties

Wavefunction

MOPAC

AI Potential

Program

Production

E

G

H

Properties

TorchANI

Molecular Mechanics

Program

Production

E

G

H

Properties

RDKit

Analytical Corrections

Program

Production

E

G

H

Properties

DFTD3