quantum chemistry Archives

OpenMolcas – multiconfigurational quantum chemistry package

OpenMolcas is a quantum chemistry package centred on multiconfigurational electronic-structure methods including CASSCF and CASPT2.

MOPAC is a semiempirical quantum chemistry package for fast molecular and materials calculations, geometry optimisation and reaction studies.

quacc automates quantum chemistry and materials science workflows across local systems, HPC resources and cloud infrastructure.

DFTB+ performs fast electronic-structure calculations for molecules and periodic materials, including dynamics, transport and solvation.

PySCF combines Python scripting with quantum chemistry methods for molecules and solids, including DFT, coupled cluster and multireference.

Psi4 performs molecular quantum chemistry calculations with DFT, coupled-cluster methods, geometry optimisation and Python scripting.

MPQC carries out massively parallel electronic-structure calculations for molecules and periodic systems using distributed tensor methods.

NWChem supports scalable molecular and materials modelling with DFT, electron correlation, molecular dynamics and QM/MM calculations.

CP2K simulates molecules, materials and condensed matter using DFT, molecular dynamics, enhanced sampling and scalable parallel methods.