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NWChem: Open Source High-Performance Computational Chemistry http://nwchemgit.github.io
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added ch3radical_unrot qa to test zora properties
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contrib update to nwgeom.py to fix NoneType error. 2020-07-01 11:21:42 -07:00
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QA removed dftmp2 direct [ci skip] 2020-08-31 09:46:21 -07:00
src stop when using BUILD_OPENBLAS or BUILD_SCALAPACK and any of the other linear algebra env. variables are defined 2020-10-06 16:19:07 -07:00
travis added ch3radical_unrot qa to test zora properties 2020-10-07 21:03:38 -07:00
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release.notes.4.0 Tjerk's additions 2001-01-16 23:06:43 +00:00
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release.notes.6.8 NWXC module excluded from NWCHEM_MODULES=all [ci skip] 2018-01-12 10:34:01 -08:00
release.notes.6.8.1 ifort 17 needed for compiling offloading code on KNC [ci skip] 2018-02-06 17:05:38 -08:00
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README.md

Build Travis-CI Status License Github Downloads All Releases Github Downloads Release 6.8 Github Downloads Release 6.8.1 Github Downloads Release 7.0.0

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EMSL

NWChem: Open Source High-Performance Computational Chemistry

NWChem logo NWChem is actively developed by a consortium of developers and maintained by the Environmental Molecular Sciences Laboratory (EMSL), a US DOE Office of Science User Facility located at the Pacific Northwest National Laboratory (PNNL) in Washington State

Scalable computational chemistry tools

Source download instructions

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

* 7.0.0 Release

git clone  -b release-7-0-0 https://github.com/nwchemgit/nwchem.git nwchem-7.0.0

### Release 7.0.0

Release files available at the page  
https://github.com/nwchemgit/nwchem/releases/tag/7.0.0-release   
Tar files for download:  
https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2  
https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-nonsrconly.2020-02-26.tar.bz2  
Release notes available at  
https://github.com/nwchemgit/nwchem/raw/hotfix/release-7-0-0/release.notes.7.0.0

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