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Download the NWChem 6.6 Release

The NWChem 6.6 release is now available for download (as of October 20 2015). Please use the Forum to provide feedback using NWChem 6.6.

The 6.6 documentation is available at http://www.nwchem-sw.org/index.php/Release66:NWChem_Documentation

Changelog available at http://www.nwchem-sw.org/index.php/Release66:Changelog

6.6 Source Code

Source code is available here in tar.gz format (size 141 MB) [MD5] or as tar.bz2 format (size 96 MB) [MD5].

Compiling instructions can be found here or in the INSTALL file included in the tar-ball.

If you have trouble download the files listed above, you might want to try the files listed in the Alternate downloads page

Compilation instructions at http://www.nwchem-sw.org/index.php/Compiling_NWChem

Download the NWChem 6.5 Release (obsolete)

NWChem 6.5 has been released. An overview of the new features and bug fixes in this version can be found here.


Please cite the following reference when publishing results obtained with NWChem:

M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)

Source Code

Source code is available here in tar.gz format (size 125 MB) or as tar.bz2 format (size 95 MB).

Compiling instructions can be found here or in the INSTALL file included in the tar-ball.

If you have trouble download the files listed above, you might want to try the files listed in the Alternate downloads page

Patches for the 26243 revision of NWChem 6.5

The following patches have been released after the 2014-09-10 date of the 26243 revision

http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz

http://www.nwchem-sw.org/images/Hbar.patch.gz

http://www.nwchem-sw.org/images/Tcenxtask.patch.gz

http://www.nwchem-sw.org/images/Hnd_giaxyz_noinline.patch.gz

http://www.nwchem-sw.org/images/Parallelmpi.patch.gz

http://www.nwchem-sw.org/images/Makefile_gcc4x.patch.gz

http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz

http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz

http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz

http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz

http://www.nwchem-sw.org/images/Texas_iorb.patch.gz

http://www.nwchem-sw.org/images/Dmapp_inc.patch.gz

http://www.nwchem-sw.org/images/Print1e.patch.gz

http://www.nwchem-sw.org/images/Hnd_rys.patch.gz

http://www.nwchem-sw.org/images/Tddft_grad.patch.gz

http://www.nwchem-sw.org/images/Cdft.patch.gz

http://www.nwchem-sw.org/images/Vdw3_nwchem65.patch.gz

How to apply a patch?

cd $NWCHEM_TOP/src
wget http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz
gzip -d Bcast_ccsd.patch.gz
patch -p0 < Bcast_ccsd.patch

Binaries

Binaries will be added here when available.

Download Development Tree

This version has the latest additions but has not received full QA testing. It has passed a nightly build and QA test cases. This version will be made available monthly as a tar-file as source code only:

Older NWChem releases

NWChem 6.3

  • User documentation is available here.
  • An overview of the changes in this version can be found here.

NWChem availability in Linux distributions

Debian: https://packages.debian.org/search?keywords=nwchem

Ubuntu: https://launchpad.net/ubuntu/+source/nwchem

Fedora and EPEL: https://admin.fedoraproject.org/updates/search/nwchem

OpenSuse: https://build.opensuse.org/package/repositories/home:marcindulak/nwchem

Good search engine for NWChem Linux packages: http://pkgs.org/search/nwchem