NWChem: Open Source High-Performance Computational Chemistry
The NWChem 7.2.2 release is now available.
Documentation available at https://nwchemgit.github.io/
Please use the Github Issues feature to file bugs, feedback, etc ... at https://github.com/nwchemgit/nwchem/issues
Release notes at https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.2.md
The last two files labelled as "Source code" are to be used only by experienced software developers
We recommend to download the file (containing just the source code) https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-srconly.2023-11-03.tar.bz2
QA tests, examples and the rest of the release files can be found in https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-nonsrconly.2023-11-03.tar.bz2
If you would rather download all the release files at once, please download the 160 MB file https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-src.2023-11-03.tar.bz2
The NWChem 7.2.1 release is now available.
Documentation available at https://nwchemgit.github.io/
Please use the Github Issues feature to file bugs, feedback, etc ... at https://github.com/nwchemgit/nwchem/issues
Release notes at https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.1.md
The last two files labelled as "Source code" are to be used only by experienced software developers
We recommend to download the file (containing just the source code)
https://github.com/nwchemgit/nwchem/releases/download/v7.2.1-release/nwchem-7.2.1-release.revision-487f8b94-srconly.2023-10-04.tar.bz2
QA tests, examples and the rest of the release files can be found in https://github.com/nwchemgit/nwchem/releases/download/v7.2.1-release/nwchem-7.2.1-release.revision-487f8b94-nonsrconly.2023-10-04.tar.bz2
If you would rather download all the release files at once, please download the 160 MB file
https://github.com/nwchemgit/nwchem/releases/download/v7.2.1-release/nwchem-7.2.1-release.revision-487f8b94-src.2023-10-04.tar.bz2
The NWChem 7.2.0 release is now available.
Documentation available at https://nwchemgit.github.io
Please use the Github Issues feature to file bugs, feedback, etc ... at https://github.com/nwchemgit/nwchem/issues
Release notes at https://raw.githubusercontent.com/nwchemgit/nwchem/master/release.notes.7.2.0
The last two files labelled as "Source code" are to be used only by experienced software developers
We recommend to download the file (containing just the source code) https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem-7.2.0-release.revision-d0d141fd-srconly.2023-03-10.tar.bz2
QA tests, examples and the rest of the release files can be found in https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem-7.2.0-release.revision-d0d141fd-nonsrconly.2023-03-10.tar.bz2
If you would rather download all the release files at once, please download the 222 MB file https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem-7.2.0-release.revision-d0d141fd-src.2023-03-10.tar.bz2
Installation instructions for the precompiled packages on Ubuntu Jammy 22.04
sudo apt -y install python3-dev gfortran mpi-default-bin mpi-default-dev ssh
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem-data_7.2.0-2_all.ubuntu_jammy.deb
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem_7.2.0-2_amd64.ubuntu_jammy.deb
sudo dpkg -i nwchem*7.2.0*jammy*.deb
To run, please use the following command (you might want to change the number of parallel process supplied with the -np
argument)
mpirun.openmpi -np 2 nwchem "input file name"
Second beta version for the upcoming 7.2.0 release
Full Changelog: https://github.com/nwchemgit/nwchem/compare/master-oct22_2018...v7.2.0-beta2
The NWChem 7.0.2 release is now available.
This is a maintenance release that contains fixes to bugs uncovered in the NWChem 7.0.0 release.
Documentation available at https://nwchemgit.github.io
Please use the Github Issues feature to file bugs, feedback, etc ... at https://github.com/nwchemgit/nwchem/issues
Release notes at https://raw.githubusercontent.com/nwchemgit/nwchem/hotfix/release-7-0-0/release.notes.7.0.2
The last two files labelled as "Source code" are to be used only by experienced software developers
We recommend to download the file (containing just the source code) https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2
QA tests, examples and the rest of the release files can be found in https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-nonsrconly.2020-10-12.tar.bz2
If you would rather download all the release files at once, please download the 138 MB file https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-src.2020-10-12.tar.bz2
Installation instructions for the precompiled packages on Ubuntu Bionic 18.04
sudo apt -y install python3-dev gfortran mpi-default-bin mpi-default-dev ssh
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-data_7.0.2-1_all.ubuntu_bionic.deb
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem_7.0.2-1_amd64.ubuntu_bionic.deb
sudo dpkg -i nwchem*7.0.2*bionic*.deb
Installation instructions for the precompiled packages on Ubuntu Focal 20.04
sudo apt -y install python3-dev gfortran mpi-default-bin mpi-default-dev ssh
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-data_7.0.2-1_all.ubuntu_focal.deb
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem_7.0.2-1_amd64.ubuntu_focal.deb
sudo dpkg -i nwchem*7.0.2*focal*.deb
Installation instructions for the precompiled packages on Debian Buster 10
sudo apt -y install python3-dev gfortran mpi-default-bin mpi-default-dev ssh
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-data_7.0.2-1_all.debian_buster.deb
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem_7.0.2-1_amd64.debian_buster.deb
sudo dpkg -i nwchem*7.0.2*buster*.deb
The NWChem 7.0.1 release is now available.
This is a maintenance release that contains fixes to bugs uncovered in the NWChem 7.0.0 release.
Documentation available at https://nwchemgit.github.io
Please use the Github Issues feature to file bugs, feedback, etc ... at https://github.com/nwchemgit/nwchem/issues
Release notes at https://raw.githubusercontent.com/nwchemgit/nwchem/hotfix/release-7-0-0/release.notes.7.0.1
The last two files labelled as "Source code" are to be used only by experienced software developers
We recommend to download the file (containing just the source code) https://github.com/nwchemgit/nwchem/releases/download/v7.0.1-release/nwchem-7.0.1-release.revision-9d9840c2-srconly.2020-10-08.tar.bz2
QA tests, examples and the rest of the release files can be found in https://github.com/nwchemgit/nwchem/releases/download/v7.0.1-release/nwchem-7.0.1-release.revision-9d9840c2-nonsrconly.2020-10-08.tar.bz2
If you would rather download all the release files at once, please download the 140 MB file https://github.com/nwchemgit/nwchem/releases/download/v7.0.1-release/nwchem-7.0.1-release.revision-9d9840c2-src.2020-10-08.tar.bz2
The NWChem 7.0.0 release is now available.
Documentation available at https://github.com/nwchemgit/nwchem/wiki
Please use the Github Issues feature to file bugs, feedback, etc ... at https://github.com/nwchemgit/nwchem/issues
Release notes at https://raw.githubusercontent.com/nwchemgit/nwchem/release-7-0-0/release.notes.7.0.0
The last two files labelled as "Source code" are to be used only by experienced software developers
We recommend to download the file (containing just the source code) https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2
QA tests, examples and the rest of the release files can be found in https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-nonsrconly.2020-02-26.tar.bz2
If you would rather download all the release files at once, please download the 138 MB file https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-src.2020-02-26.tar.bz2
Installation instructions for the precompiled packages on Ubuntu Xenial
sudo apt -y install curl python3-dev gfortran mpi-default-bin mpi-default-dev libopenblas-dev ssh
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-data_7.0.0-3_all.ubuntu_xenial.deb
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem_7.0.0-3_amd64.ubuntu_xenial.deb
sudo dpkg -i nwchem-data_7.0.0-3*_xenial.deb nwchem_7.0.0-3*_xenial.deb
Installation instructions for the precompiled packages on Ubuntu Bionic
sudo apt -y install curl python3-dev gfortran mpi-default-bin mpi-default-dev libopenblas-dev ssh
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-data_7.0.0-3_all.ubuntu_bionic.deb
curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem_7.0.0-3_amd64.ubuntu_bionic.deb
sudo dpkg -i nwchem-data_7.0.0-3*_bionic.deb nwchem_7.0.0-3*_bionic.deb
Second beta version for the upcoming 7.0.0 release
First beta version for the upcoming 7.0.0 release
The last two files labeled as "Source code" are to be used only by experience software developers
We recommend to download the file
oct22_2018 master image Not a release