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(6.6 Source Code)
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Changelog available at [http://www.nwchem-sw.org/index.php/Release66:Changelog http://www.nwchem-sw.org/index.php/Release66:Changelog]
Changelog available at [http://www.nwchem-sw.org/index.php/Release66:Changelog 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" [http://dx.doi.org/doi:10.1016/j.cpc.2010.04.018 Comput. Phys. Commun. 181, 1477 (2010)]
 +
==NWChem 6.6 Source Code==
==NWChem 6.6 Source Code==
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Compilation instructions at http://www.nwchem-sw.org/index.php/Compiling_NWChem
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 [[NWChem_6.5| can be found here]].
+
==Binaries==
 +
Binaries will be added here when available.
-
Please cite the following reference when publishing results obtained with NWChem:
+
=Download Development Tree=
-
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" [http://dx.doi.org/doi:10.1016/j.cpc.2010.04.018 Comput. Phys. Commun. 181, 1477 (2010)]
+
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:
 +
 
 +
* Development snapshot June 17, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-06-17.tar.gz Nwchem-src-2013-06-17] (size 107 MB).
 +
* Development snapshot July 19, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-07-19.tar.gz Nwchem-src-2013-07-19] (size 107 MB).
 +
* Development snapshot September 10, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-09-10.tar.gz Nwchem-src-2013-09-10] (size 107 MB).
 +
* Development snapshot October 16, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-10-16.tar.gz Nwchem-src-2013-10-16] (size 107 MB).
 +
* Development snapshot November 12, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-11-12.tar.gz Nwchem-src-2013-11-12] (size 107 MB).
 +
* Development snapshot December 18, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-12-18.tar.gz Nwchem-src-2013-12-18] (size 107 MB).
 +
* Development snapshot January 28, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2014-01-28.tar.gz Nwchem-src-2014-01-28] (size 107 MB).
 +
* Development snapshot May 03, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-6.3.revision25564-src.2014-05-03.tar.gz Nwchem-6.3.revision25564-src.2014-05-03] (size 107 MB).
 +
* Development snapshot June 09, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision25716-src.2014-06-09.tar.gz Nwchem-dev.revision25716-src.2014-06-09] (size 107 MB).
 +
* Development snapshot July 08, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision25890-src.2014-07-18.tar.gz Nwchem-dev.revision25890-src.2014-07-18] (size 107 MB).
 +
* Development snapshot August 25, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26027-src.2014-08-28.tar.gz Nwchem-dev.revision26027-src.2014-08-28] (size 114 MB).
 +
* Development snapshot October 22, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26353-src.2014-10-22.tar.gz Nwchem-dev.revision26353-src.2014-10-22] (size 120 MB).
 +
* Development snapshot December 10, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26492-src.2014-12-10.tar.gz Nwchem-dev.revision26492-src.2014-12-10] (size 120 MB).
 +
* Development snapshot January 19, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26704-src.2015-01-19.tar.gz Nwchem-dev.revision26704-src.2015-01-19] (size 120 MB).
 +
* Development snapshot February 24, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26871-src.2015-02-24.tar.gz Nwchem-dev.revision26871-src.2015-02-24] (size 140 MB).
 +
* Development snapshot March 30, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26971-src.2015-04-01.tar.gz Nwchem-dev.revision26971-src.2015-04-01] (size 140 MB).
 +
* Development snapshot May 04, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision27039-src.2015-05-04.tar.gz Nwchem-dev.revision27039-src.2015-05-04] (size 140 MB).
 +
* Development snapshot May 26, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision27151-src.2015-05-26.tar.gz Nwchem-dev.revision27151-src.2015-05-26] (size 160 MB).
 +
* Development snapshot July 10, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision27248-src.2015-07-10.tar.gz Nwchem-dev.revision27248-src.2015-07-10] (size 160 MB).
 +
 
 +
* [[Release66:NWChem Documentation|Documentation development version NWChem]]
 +
 
 +
=Older NWChem releases=
 +
 
 +
==NWChem 6.5 Release ==
 +
 
 +
An overview of the new features and bug fixes in this version [[NWChem_6.5| can be found here]].
-
==Source Code==
+
===NWChem 6.5 Source Code===
Source code is available here in [http://www.nwchem-sw.org/download.php?f=Nwchem-6.5.revision26243-src.2014-09-10.tar.gz tar.gz format] (size 125 MB) or
Source code is available here in [http://www.nwchem-sw.org/download.php?f=Nwchem-6.5.revision26243-src.2014-09-10.tar.gz tar.gz format] (size 125 MB) or
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If you have trouble download the files listed above, you might want to try the files listed in the [http://www.nwchem-sw.org/index.php/Alternate_downloads Alternate downloads page]
If you have trouble download the files listed above, you might want to try the files listed in the [http://www.nwchem-sw.org/index.php/Alternate_downloads Alternate downloads page]
-
==Patches for the 26243 revision of NWChem 6.5 ==
+
===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
The following patches have been released after the 2014-09-10 date of the 26243 revision
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<tt>patch -p0 < Bcast_ccsd.patch</tt><br>
<tt>patch -p0 < Bcast_ccsd.patch</tt><br>
-
==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:
 
-
 
-
* Development snapshot June 17, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-06-17.tar.gz Nwchem-src-2013-06-17] (size 107 MB).
 
-
* Development snapshot July 19, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-07-19.tar.gz Nwchem-src-2013-07-19] (size 107 MB).
 
-
* Development snapshot September 10, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-09-10.tar.gz Nwchem-src-2013-09-10] (size 107 MB).
 
-
* Development snapshot October 16, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-10-16.tar.gz Nwchem-src-2013-10-16] (size 107 MB).
 
-
* Development snapshot November 12, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-11-12.tar.gz Nwchem-src-2013-11-12] (size 107 MB).
 
-
* Development snapshot December 18, 2013 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2013-12-18.tar.gz Nwchem-src-2013-12-18] (size 107 MB).
 
-
* Development snapshot January 28, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-src-2014-01-28.tar.gz Nwchem-src-2014-01-28] (size 107 MB).
 
-
* Development snapshot May 03, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-6.3.revision25564-src.2014-05-03.tar.gz Nwchem-6.3.revision25564-src.2014-05-03] (size 107 MB).
 
-
* Development snapshot June 09, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision25716-src.2014-06-09.tar.gz Nwchem-dev.revision25716-src.2014-06-09] (size 107 MB).
 
-
* Development snapshot July 08, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision25890-src.2014-07-18.tar.gz Nwchem-dev.revision25890-src.2014-07-18] (size 107 MB).
 
-
* Development snapshot August 25, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26027-src.2014-08-28.tar.gz Nwchem-dev.revision26027-src.2014-08-28] (size 114 MB).
 
-
* Development snapshot October 22, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26353-src.2014-10-22.tar.gz Nwchem-dev.revision26353-src.2014-10-22] (size 120 MB).
 
-
* Development snapshot December 10, 2014 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26492-src.2014-12-10.tar.gz Nwchem-dev.revision26492-src.2014-12-10] (size 120 MB).
 
-
* Development snapshot January 19, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26704-src.2015-01-19.tar.gz Nwchem-dev.revision26704-src.2015-01-19] (size 120 MB).
 
-
* Development snapshot February 24, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26871-src.2015-02-24.tar.gz Nwchem-dev.revision26871-src.2015-02-24] (size 140 MB).
 
-
* Development snapshot March 30, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26971-src.2015-04-01.tar.gz Nwchem-dev.revision26971-src.2015-04-01] (size 140 MB).
 
-
* Development snapshot May 04, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision27039-src.2015-05-04.tar.gz Nwchem-dev.revision27039-src.2015-05-04] (size 140 MB).
 
-
* Development snapshot May 26, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision27151-src.2015-05-26.tar.gz Nwchem-dev.revision27151-src.2015-05-26] (size 160 MB).
 
-
* Development snapshot July 10, 2015 [http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision27248-src.2015-07-10.tar.gz Nwchem-dev.revision27248-src.2015-07-10] (size 160 MB).
 
-
 
-
* [[Release66:NWChem Documentation|Documentation development version NWChem]]
 
-
 
-
=Older NWChem releases=
 
== NWChem 6.3 ==
== NWChem 6.3 ==
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* Source code is [http://www.nwchem-sw.org/download.php?f=Nwchem-6.3.revision2-src.2013-10-17.tar.gz available here]. (size 107 MB)
* Source code is [http://www.nwchem-sw.org/download.php?f=Nwchem-6.3.revision2-src.2013-10-17.tar.gz available here]. (size 107 MB)
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== NWChem availability in Linux distributions ==
+
= NWChem availability in Linux distributions =
Debian: https://packages.debian.org/search?keywords=nwchem
Debian: https://packages.debian.org/search?keywords=nwchem

Revision as of 11:51, 20 October 2015

Contents

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

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 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


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 6.5 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 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