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NWChem 6.8 release

The NWChem 6.8 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-6-8/release.notes.6.8

The last two files labeled as "Source code" are to be used only by experience software developers

We recommend to download the file (containing just the source code) https://github.com/nwchemgit/nwchem/releases/download/v6.8-release/nwchem-6.8-release.revision-v6.8-47-gdf6c956-srconly.2017-12-14.tar.bz2

QA tests, examples and the rest of the release files can be found in https://github.com/nwchemgit/nwchem/releases/download/v6.8-release/nwchem-6.8-release.revision-v6.8-47-gdf6c956-nonsrconly.2017-12-14.tar.bz2

If you would rather download all the release files at once, please download the 115 MB file https://github.com/nwchemgit/nwchem/releases/download/v6.8-release/nwchem-6.8-release.revision-v6.8-47-gdf6c956-src.2017-12-14.tar.bz2

NOW OBSOLETED BY the 6.8 RELEASE: 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.

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

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)


NWChem 6.6 Source Code

Source code is available here in tar.gz format (size 139 MB) [MD5] or as tar.bz2 format (size 94 MB) [MD5].

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

Patches for the 27746 revision of NWChem 6.6

The following patches have been released after the 2015-10-20 date of the 27746 revision

Patch name Forum topic
Tddft_mxvec20.patch.gz
Tools_lib64.patch.gz OpenSuse installation
Config_libs66.patch.gz‎ Centos 7.1 installation
Cosmo_meminit.patch.gz‎ Cosmo Initialization
Sym_abelian.patch.gz‎ Abelian Symmetry
Xccvs98.patch.gz M06 Functional
Dplot_tolrho.patch.gz Dplot
Driver_smalleig.patch.gz Geometry Optimization
Ga_argv.patch.gz Segmentation fault
Raman_displ.patch.gz Raman
Ga_defs.patch.gz Ga definitions
Zgesvd.patch.gz zgesvd wrapper
Cosmo_dftprint.patch.gz Cosmo DFT energies printout
Txs_gcc6.patch.gz Gcc 6.1 Texas Integrals
Gcc6_optfix.patch.gz Gcc 6.1 compiler options
Util_gnumakefile.patch.gz GNUmakefile for the util directory
Util_getppn.patch.gz util_getppn.c
Gcc6_macs_optfix.patch.gz Gcc 6.1 compiler options for MACX and MACX64
Notdir_fc.patch.gz strip compiler path
Xatom_vdw.patch.gz D3 vdw correction for X atoms
HFmke.patch.gz Ifort 2017 generating erroneous code
Cdfti2nw66.patch.gz dft_3cincor: blew out of dbls 999

How to apply a patch? 

cd $NWCHEM_TOP
wget http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz
gzip -d Tddft_mxvec20.patch.gz
patch -p0 < Tddft_mxvec20.patch

Binaries

We don't plan to provide binaries in the foreseeable future. If you are using a Linux system, please search for related information at the bottom of this page.

Download Development Tree

The following tarballs have made obsolete by the NWChem github repository at https://github.com/nwchemgit/nwchem

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 6.5 Release

An overview of the new features and bug fixes in this version can be found here.

NWChem 6.5 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


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

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

Example of NWChem RPM installation under RedHat 6 x86_64 

sudo yum -y install http://download.fedoraproject.org/pub/epel/6/x86_64/epel-release-6-8.noarch.rpm
sudo yum update
sudo yum install nwchem-openmpi.x86_64
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