# Install nwchem with Homebrew, apt, dnf, Nix High-performance computational chemistry tools. Version 7.3.1 via Homebrew; verified 2026-06-25. ## Install ```sh sudo av install brew:nwchem ``` Additional install commands: ### macOS - Homebrew (100%): ```sh brew install nwchem ``` Evidence: local Homebrew formula metadata ### Linux - Debian apt (92%): ```sh sudo apt install nwchem ``` Evidence: Debian stable package indexes: nwchem from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz - dnf (92%): ```sh sudo dnf install nwchem ``` Evidence: Fedora Rawhide package metadata: nwchem from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst - Nix (92%): ```sh nix profile install nixpkgs#nwchem ``` Evidence: nixpkgs package indexes: nwchem from https://raw.githubusercontent.com/NixOS/nixpkgs/master/pkgs/top-level/all-packages.nix ## Package facts - **Package key:** brew:nwchem - **Package manager:** Homebrew - **Package manager page:** - **Version:** 7.3.1 - **Source summary:** High-performance computational chemistry tools - **Homepage:** - **Repository:** - **Upstream docs:** - **License:** ECL-2.0 - **Source archive:** - **Last updated:** 2026-06-25T13:37:57+02:00 - **Generated:** 2026-07-08T07:18:31+00:00 ## Executables - nwchem (cli) - nwchem (alias) ## Dependencies - gcc - hwloc - libomp - libxc - open-mpi - openblas - pkgconf - python@3.14 - scalapack ## Uses from macOS - libxcrypt ## Install behavior - Post-install hook: not defined - Bottle: available on arm64_linux, arm64_sequoia, arm64_sonoma, arm64_tahoe, sonoma, x86_64_linux ## Freshness - Page generated: 2026-07-08 - Package-manager version: 7.3.1 - Package-manager updated: 2026-06-25 - Local data: ok - Upstream repository: https://github.com/nwchemgit/nwchem - info: No cached GitHub release or tag data was available. ## Project history and usage NWChem is a long-running open source high-performance computational chemistry suite maintained around EMSL and Pacific Northwest National Laboratory. It is a scientific/HPC package, not a small CLI convenience tool: the `nwchem` executable drives quantum chemistry, molecular dynamics, and related calculations from input files. ### Project history The official site describes NWChem as software for computational chemistry problems that can efficiently use aggregate resources on supercomputers and computer clusters. It lists domains from biomolecules and nanostructures to solid-state systems, quantum/classical combinations, ground and excited states, Gaussian and plane-wave methods, relativistic effects, and scaling from one to thousands of processors. The GitHub README says NWChem is actively developed by a consortium of developers and maintained by the Environmental Molecular Sciences Laboratory, a U.S. DOE Office of Science user facility at PNNL. The 2020 Journal of Chemical Physics review covers NWChem's history, design principles, parallel tools, capabilities, outreach, and outlook; a later PNNL publication summarizes development since NWChem 7.0, including quantum-computing simulator interfaces, external libraries, GitHub workflow, and containerization. ### Adoption history NWChem's adoption is academic and HPC-centered. It is distributed through source releases, GitHub, Homebrew, Debian/Ubuntu/Fedora/Nix packaging, Conda-forge badges, and Docker images, which matches how computational science software is installed across laptops, clusters, and reproducible workflow environments. Homebrew packages NWChem 7.3.1 and pulls in the kind of stack expected for a serious scientific code: GCC, Open MPI, OpenBLAS, ScaLAPACK, libxc, hwloc, libomp, Python, and pkgconf. ### How it is used Users write NWChem input decks and run the `nwchem` executable locally or under an MPI launcher on clusters. Package-manager installs are useful for small jobs, teaching, workflow prototyping, and local reproduction, while heavy production use usually depends on cluster modules or site-built binaries tuned for the machine. The package is practical for quantum chemistry and molecular simulation workflows where reproducible versions and linked numerical libraries matter. The package itself is often only the front door to a larger HPC environment. ### Why package nerds care NWChem is a classic example of scientific software in a general-purpose package manager: a single formula represents decades of domain code plus a deep native dependency graph. For package people, the interesting part is not only the `nwchem` binary but the build surface: Fortran, MPI, BLAS/LAPACK/ScaLAPACK, exchange-correlation libraries, OpenMP, and platform-specific compiler behavior. ### Timeline - 2020-05-14: Journal of Chemical Physics published 'NWChem: Past, present, and future'. - 2023: PNNL publication summarized NWChem developments since the 7.0 major release. - 2024-08-28: GitHub release v7.2.3 published. - 2025-10-25: GitHub release v7.3.0 published. - 2025-11-06: GitHub release v7.3.1 published. ### Related projects - NWChemEx is a related next-generation computational chemistry effort. - Open MPI, OpenBLAS, ScaLAPACK, and libxc are important package-level dependencies in the Homebrew build. - Conda-forge and Docker images complement system package managers for reproducible scientific deployments. ### Sources - - - - - - - - ## Security Notes narrow executable package without higher-risk signals. - **Geiger risk:** green / low - narrow executable package without higher-risk signals ## Source Database Details - **Source Database:** Homebrew formula API - **Tap:** homebrew/core - **Full Name:** nwchem - **Version Scheme:** 0 - **Revision:** 1 - **Bottle Stable Root URL:** - **Deprecated:** no - **Disabled:** no - **Keg Only:** no - **URL Keys:** stable ## Other Package-Manager Records - Debian apt - nwchem - 7.2.3-10: normalized package name match | Debian stable package indexes: nwchem from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | High-performance computational chemistry software (default MPI) | https://nwchemgit.github.io - Debian apt - nwchem-data - 7.2.3-10: normalized package name match | Debian stable package indexes: nwchem-data from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | High-performance computational chemistry software (data files) | https://nwchemgit.github.io - Debian apt - nwchem-mpich - 7.2.3-10: normalized package name match | Debian stable package indexes: nwchem-mpich from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | High-performance computational chemistry software (MPICH build) | https://nwchemgit.github.io - Debian apt - nwchem-openmpi - 7.2.3-10: normalized package name match | Debian stable package indexes: nwchem-openmpi from https://deb.debian.org/debian/dists/stable/main/binary-amd64/Packages.xz | High-performance computational chemistry software (OpenMPI build) | https://nwchemgit.github.io - Nix - nwchem: normalized package name match | nixpkgs package indexes: nwchem from https://raw.githubusercontent.com/NixOS/nixpkgs/master/pkgs/top-level/all-packages.nix - Ubuntu apt - nwchem - 7.2.2-1build3: normalized package name match | Ubuntu 24.04 LTS package indexes: nwchem from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | High-performance computational chemistry software (default MPI) | https://nwchemgit.github.io - Ubuntu apt - nwchem-data - 7.2.2-1build3: normalized package name match | Ubuntu 24.04 LTS package indexes: nwchem-data from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | High-performance computational chemistry software (data files) | https://nwchemgit.github.io - Ubuntu apt - nwchem-mpich - 7.2.2-1build3: normalized package name match | Ubuntu 24.04 LTS package indexes: nwchem-mpich from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | High-performance computational chemistry software (MPICH build) | https://nwchemgit.github.io - Ubuntu apt - nwchem-openmpi - 7.2.2-1build3: normalized package name match | Ubuntu 24.04 LTS package indexes: nwchem-openmpi from https://archive.ubuntu.com/ubuntu/dists/noble/universe/binary-amd64/Packages.gz | High-performance computational chemistry software (OpenMPI build) | https://nwchemgit.github.io - dnf - nwchem - 7.3.1-2.fc45: normalized package name match | Fedora Rawhide package metadata: nwchem from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst | Delivering High-Performance Computational Chemistry to Science | https://nwchemgit.github.io/ - dnf - nwchem-common - 7.3.1-2.fc45: normalized package name match | Fedora Rawhide package metadata: nwchem-common from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst | nwchem - common files | https://nwchemgit.github.io/ - dnf - nwchem-mpich - 7.3.1-2.fc45: normalized package name match | Fedora Rawhide package metadata: nwchem-mpich from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst | nwchem - mpich version | https://nwchemgit.github.io/ - dnf - nwchem-openmpi - 7.3.1-2.fc45: normalized package name match | Fedora Rawhide package metadata: nwchem-openmpi from https://dl.fedoraproject.org/pub/fedora/linux/development/rawhide/Everything/x86_64/os/repodata/e5ca8ce900cd68f5419e1c39ae517343100b306336cbaeb70a3c153121d95094-primary.xml.zst | nwchem - openmpi version | https://nwchemgit.github.io/ ## Related links - [Source-control packages](https://www.automicvault.com/pkg/source-control-tools/) - Belongs to a source-control command family. - [Terminal utility packages](https://www.automicvault.com/pkg/terminal-utilities/) - Matched terminal and command-line workflow metadata. - [Networking and protocol packages](https://www.automicvault.com/pkg/networking-protocol-tools/) - Matched network, protocol, or remote-service metadata. - [Scientific computing packages](https://www.automicvault.com/pkg/scientific-computing-tools/) - Matched scientific computing metadata. - [gcc](https://www.automicvault.com/pkg/brew/gcc/) - Runtime dependency declared by Homebrew. - [hwloc](https://www.automicvault.com/pkg/brew/hwloc/) - Runtime dependency declared by Homebrew. - [libxc](https://www.automicvault.com/pkg/brew/libxc/) - Runtime dependency declared by Homebrew. - [open-mpi](https://www.automicvault.com/pkg/brew/open-mpi/) - Runtime dependency declared by Homebrew. - [pkgconf](https://www.automicvault.com/pkg/brew/pkgconf/) - Runtime dependency declared by Homebrew. - [python@3.14](https://www.automicvault.com/pkg/brew/python-3-14/) - Runtime dependency declared by Homebrew. - [cp2k](https://www.automicvault.com/pkg/brew/cp2k/) - Shares av.db curated category or tags: cli, computational-chemistry, hpc, molecular-simulation, quantum-chemistry. - [votca](https://www.automicvault.com/pkg/brew/votca/) - Shares av.db curated category or tags: cli, computational-chemistry, molecular-simulation, science. - [gromacs](https://www.automicvault.com/pkg/brew/gromacs/) - Shares av.db curated category or tags: cli, computational-chemistry, hpc, molecular-simulation, science. - [kim-api](https://www.automicvault.com/pkg/brew/kim-api/) - Shares av.db curated category or tags: cli, fortran, molecular-simulation, science. - [opencoarrays](https://www.automicvault.com/pkg/brew/opencoarrays/) - Shares av.db curated category or tags: cli, fortran, hpc, science. - [calceph](https://www.automicvault.com/pkg/brew/calceph/) - Shares av.db curated category or tags: cli, fortran, science. - [cdi](https://www.automicvault.com/pkg/brew/cdi/) - Shares av.db curated category or tags: cli, fortran, science. - [shamrock](https://www.automicvault.com/pkg/brew/shamrock/) - Both packages touch the same language runtime or ecosystem. Shared terms: cli, hpc, libomp, mpi, open. ## Combined YAML source View the package source record on GitHub. [combined/nwchem.yml](https://github.com/automic-vault/db/blob/main/combined/nwchem.yml) ## Sources - Nucleus package database - Geiger risk classifier - package-page enrichment - curated package history - package version freshness - av.db category and tag curation - package relationship graph - external package-manager database matches - cross-ecosystem install command graph