NWChem is a computational chemistry package designed to investigate the structure, properties and behaviour of molecular and periodic systems. It combines quantum mechanical electronic-structure calculations with classical molecular dynamics, allowing researchers to study systems ranging from small molecules to complex biological materials.
The software was developed with high-performance computing in mind. Its parallel architecture makes it suitable for demanding simulations on computing clusters and supercomputers, while also supporting smaller calculations on individual workstations.
NWChem provides complementary computational approaches that can be used independently or combined within larger workflows. Electronic-structure methods describe bonding and electronic properties, while molecular mechanics approaches allow researchers to examine the behaviour of larger systems over time.
This is free and open source software.
Key Features
- Supports Hartree-Fock and density-functional theory calculations.
- Includes MP2, coupled-cluster and configuration interaction methods.
- Provides multiconfigurational self-consistent field calculations.
- Calculates ground-state and excited-state electronic properties.
- Performs molecular geometry optimisation and vibrational frequency analysis.
- Supports relativistic corrections and spin-orbit interactions.
- Provides Gaussian-basis electronic-structure methods for molecular systems.
- Includes plane-wave DFT methods for molecules, surfaces and periodic materials.
- Supports classical molecular dynamics using force fields including AMBER and CHARMM.
- Combines quantum mechanics and molecular mechanics through QM/MM calculations.
- Provides free-energy simulation and molecular dynamics analysis capabilities.
- Supports solvent models and environmental effects.
- Calculates electronic densities, electrostatic potentials and molecular properties.
- Supports distributed-memory parallel execution for large-scale simulations.
- Cross-platform support – runs on Linux and macOS.
Website: nwchemgit.github.io
Support:
Developer: NWChem developers and Pacific Northwest National Laboratory
License: Educational Community License v2.0
NWChem is written in Fortran. Learn Fortran with our recommended free books and free tutorials.
Related Software
| Quantum Chemistry & Electronic Structure | |
|---|---|
| Psi4 | High-accuracy quantum chemistry calculations for molecules |
| NWChem | Scalable computational chemistry for molecules and materials |
| CP2K | Atomistic simulations of solids, liquids and molecules |
| pyscf | Python framework for electronic structure calculations |
| Quantum ESPRESSO | Plane-wave DFT calculations for electronic structure and materials |
| OpenMolcas | Advanced multiconfigurational methods for molecular chemistry |
| MPQC | Massively parallel electronic structure calculations for research |
| GPAW | Density functional theory calculations using the PAW method |
| DFTB+ | Fast atomistic modelling using density-functional tight binding |
| MOPAC | Semiempirical quantum chemistry for molecules and materials |
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website moved to
https://nwchemgit.github.io