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(Patches for the 27746 revision of NWChem 6.6)
 
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The NWChem 6.6 release is now available for download (as of October 20 2015).
The NWChem 6.6 release is now available for download (as of October 20 2015).
-
Please use the [http://www.nwchem-sw.org/index.php/Special:AWCforum/sf/id12/Feedback.html Forum] to provide feedback using NWChem 6.6.
+
Please use the [http://www.nwchem-sw.org/index.php/Special:AWCforum/sf/id12/Feedback.html Forum] to provide feedback.
The 6.6 documentation is available at [http://www.nwchem-sw.org/index.php/Release66:NWChem_Documentation http://www.nwchem-sw.org/index.php/Release66:NWChem_Documentation]
The 6.6 documentation is available at [http://www.nwchem-sw.org/index.php/Release66:NWChem_Documentation http://www.nwchem-sw.org/index.php/Release66:NWChem_Documentation]
Line 9: Line 9:
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]
-
==NWChem 6.6 Source Code==
+
Please cite the following reference when publishing results obtained with NWChem:
-
Source code is available here in [http://www.nwchem-sw.org/download.php?f=Nwchem-6.6.revision27746-src.2015-10-20.tar.gz tar.gz format] (size 141 MB) [[http://www.nwchem-sw.org/download.php?f=Nwchem-6.6.revision27746-src.2015-10-20.1.md5.nw MD5]] or
+
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)]
-
as  [http://www.nwchem-sw.org/download.php?f=Nwchem-6.6.revision27746-src.2015-10-20.tar.bz2 tar.bz2 format] (size 96 MB) [[http://www.nwchem-sw.org/download.php?f=Nwchem-6.6.revision27746-src.2015-10-20.2.md5.nw MD5]].
+
-
Compiling instructions can be [[Compiling_NWChem|found here]] or in the INSTALL file included in the tar-ball.
+
 
 +
==NWChem 6.6 Source Code==
 +
 
 +
Source code is available here in [http://www.nwchem-sw.org/download.php?f=Nwchem-6.6.revision27746-src.2015-10-20.tar.gz tar.gz format] (size 139 MB) [[http://www.nwchem-sw.org/download.php?f=Nwchem-6.6.revision27746-src.2015-10-20.1.md5.nw MD5]] or
 +
as  [http://www.nwchem-sw.org/download.php?f=Nwchem-6.6.revision27746-src.2015-10-20.tar.bz2 tar.bz2 format] (size 94 MB) [[http://www.nwchem-sw.org/download.php?f=Nwchem-6.6.revision27746-src.2015-10-20.2.md5.nw MD5]].
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/Release66: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/Release66:Alternate_downloads Alternate downloads page]
Line 20: Line 23:
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) =
+
==Patches for the 27746 revision of NWChem 6.6 ==
-
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]].
+
The following patches have been released after the 2015-10-20 date of the 27746 revision
 +
{| border='1' cellspacing='0'
 +
| Patch name
 +
| Forum topic
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Tddft_mxvec20.patch.gz Tddft_mxvec20.patch.gz]
 +
|
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Tools_lib64.patch.gz Tools_lib64.patch.gz]
 +
|[http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id6606 OpenSuse installation]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Config_libs66.patch.gz Config_libs66.patch.gz‎]
 +
| [http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id6621 Centos 7.1 installation]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Cosmo_meminit.patch.gz Cosmo_meminit.patch.gz‎]
 +
| [http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1881 Cosmo Initialization]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Sym_abelian.patch.gz Sym_abelian.patch.gz‎]
 +
| [http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1913 Abelian Symmetry]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Xccvs98.patch.gz Xccvs98.patch.gz]
 +
| [http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1916 M06 Functional]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Dplot_tolrho.patch.gz Dplot_tolrho.patch.gz]
 +
| [http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1925 Dplot]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Driver_smalleig.patch.gz Driver_smalleig.patch.gz]
 +
| [http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id6491 Geometry Optimization]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Ga_argv.patch.gz Ga_argv.patch.gz]
 +
| [http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1269 Segmentation fault]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Raman_displ.patch.gz Raman_displ.patch.gz]
 +
| [http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1950 Raman]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Ga_defs.patch.gz Ga_defs.patch.gz]
 +
| [http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1967 Ga definitions]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Zgesvd.patch.gz Zgesvd.patch.gz]
 +
| [http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1966 zgesvd wrapper]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Cosmo_dftprint.patch.gz Cosmo_dftprint.patch.gz]
 +
| [http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1983 Cosmo DFT energies printout]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Txs_gcc6.patch.gz Txs_gcc6.patch.gz]
 +
|[http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2109 Gcc 6.1 Texas Integrals]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Gcc6_optfix.patch.gz Gcc6_optfix.patch.gz]
 +
|[http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2109 Gcc 6.1 compiler options]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Util_gnumakefile.patch.gz Util_gnumakefile.patch.gz]
 +
|[http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1994 GNUmakefile for the util directory]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Util_getppn.patch.gz Util_getppn.patch.gz]
 +
|[http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1994 util_getppn.c]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Gcc6_macs_optfix.patch.gz Gcc6_macs_optfix.patch.gz]
 +
|[http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2138 Gcc 6.1 compiler options for MACX and MACX64]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Notdir_fc.patch.gz Notdir_fc.patch.gz]
 +
|[http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2138 strip compiler path]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Xatom_vdw.patch.gz Xatom_vdw.patch.gz]
 +
|[http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2173 D3 vdw correction for X atoms]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Hfmke.patch.gz HFmke.patch.gz]
 +
|[http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2253 Ifort 2017 generating erroneous code]
 +
|-
 +
|[http://www.nwchem-sw.org/download.php?f=Cdfti2nw66.patch.gz Cdfti2nw66.patch.gz]
 +
|[http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id8350 dft_3cincor: blew out of dbls 999]
 +
|-
 +
|}
 +
How to apply a patch?
-
Please cite the following reference when publishing results obtained with NWChem:
+
<pre>
 +
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
 +
</pre>
-
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)]
+
==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=
 +
 
 +
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
Line 38: Line 152:
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
Line 83: Line 197:
<tt>patch -p0 < Bcast_ccsd.patch</tt><br>
<tt>patch -p0 < Bcast_ccsd.patch</tt><br>
-
==Binaries==
 
-
Binaries will be added here when available.
+
= NWChem availability in Linux distributions =
-
=Download Development Tree=
+
Debian: https://packages.debian.org/search?keywords=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:  
+
-
 
+
-
* 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 ==
+
Ubuntu: https://launchpad.net/ubuntu/+source/nwchem
-
* User documentation is available [[Release62:NWChem_Documentation|here]].
+
Fedora and EPEL: https://admin.fedoraproject.org/updates/search/nwchem
-
* An overview of the changes in this version can be [[NWChem_6.2|found here]].
+
Good search engine for NWChem Linux packages: http://pkgs.org/search/nwchem
-
* 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)
+
Example of NWChem RPM installation under RedHat 6 x86_64
-
== NWChem availability in Linux distributions ==
+
<pre>
-
Debian: https://packages.debian.org/search?keywords=nwchem
+
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
-
Ubuntu: https://launchpad.net/ubuntu/+source/nwchem
+
</pre>
-
 
+
-
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
+

Latest revision as of 15:26, 14 August 2017

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.

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

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