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NWChem: Open Source High-Performance Computational Chemistry http://nwchemgit.github.io
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disable restart with set directive to keep same old output
2017-12-14 13:31:50 -08:00
contrib macx64 update [ci skip] 2017-12-05 18:41:21 -08:00
doc subroutines to generate WFN/WFX files from Alvaro Vazquez-Mayagoitia https://sites.google.com/site/alvarovazquezmayagoitia/goals/codes/nwchem-notes/generator-of-aim-wavefunction-files-nwchem 2013-08-02 18:06:50 +00:00
examples HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
QA disable restart with set directive to keep same old output 2017-12-14 13:31:50 -08:00
src when using the ga tarball, use directory name as revision f03fb33eba2759ce15c0ca444917e2115ca6fbf9 2017-12-14 00:32:45 -08:00
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web HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
.gitignore debris created in nwchem compilations 2017-11-19 10:49:08 -08:00
.travis.yml added solvation module plus doafewqmtests 2017-11-22 18:36:40 -08:00
INSTALL introduced env. variable USE_NOFSCHECK that causes the 2012-01-18 01:12:41 +00:00
INSTALL.binbuilds HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
LICENSE.TXT HvD: Updated version numbers. 2013-05-20 21:16:49 +00:00
README.md release notes link [ci skip] 2017-12-14 00:25:16 -08:00
release.notes.3.2.1 log cleanup 2017-11-19 10:00:43 -08:00
release.notes.3.3 Added 3.3.1 release notes. 1999-09-29 22:20:36 +00:00
release.notes.4.0 Tjerk's additions 2001-01-16 23:06:43 +00:00
release.notes.4.1 Updated release notes: MD, Prepare, Analysis, QM/MM 2002-03-05 00:43:22 +00:00
release.notes.4.5 fixed typo 2003-05-06 23:15:19 +00:00
release.notes.4.6 Minor change 2004-05-24 13:19:02 +00:00
release.notes.4.7 ...EJB 2005-05-14 18:43:46 +00:00
release.notes.5.0 add 5.0 release note 2006-11-16 16:59:38 +00:00
release.notes.5.1 ...EJB 2007-12-21 19:59:36 +00:00
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release.notes.6.0 HvD: Added the 6.0 release notes to the development verion in analogy 2011-04-19 21:05:21 +00:00
release.notes.6.1 release notes for 6.1 added 2012-01-27 20:02:27 +00:00
release.notes.6.8 Update release.notes.6.8 2017-12-13 23:47:16 -08:00

README.md

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NWChem: Open Source High-Performance Computational Chemistry

NWChem logo

Scalable computational chemistry tools

Source download instructions

  • Master

git clone https://github.com/nwchemgit/nwchem.git

  • 6.8 Release

git clone -b release-6-8 https://github.com/nwchemgit/nwchem.git nwchem-6.8

Release 6.8

Third release candidate available (Pre-release)
https://github.com/nwchemgit/nwchem/releases/download/v6.8-beta.3/nwchem-6.8-beta3.revision-v6.8-2-g4d08c92-srconly.2017-11-28.tar.bz2
https://github.com/nwchemgit/nwchem/releases/download/v6.8-beta.3/nwchem-6.8-beta3.revision-v6.8-2-g4d08c92-nonsrconly.2017-11-28.tar.bz2

Release notes available at
https://raw.githubusercontent.com/nwchemgit/nwchem/release-6-8/release.notes.6.8

Documentation

https://github.com/nwchemgit/nwchem/wiki