nwchem - Delivering High-Performance Computational Chemistry to Science

Property Value
Distribution CentOS 6
Repository EPEL x86_64
Package name nwchem
Package version 6.6.27746
Package release 22.el6
Package architecture x86_64
Package type rpm
Installed size unknown
Download size 7.12 KB
Official Mirror dl.fedoraproject.org
NWChem aims to provide its users with computational chemistry tools that are
scalable both in their ability to treat large scientific computational
chemistry problems efficiently, and in their use of available parallel
computing resources from high-performance parallel supercomputers to
conventional workstation clusters.
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)
There is currently no serial version built.


Package Version Architecture Repository
nwchem-6.6.27746-22.el6.i686.rpm 6.6.27746 i686 EPEL
nwchem - - -


Name Value
nwchem-common = 6.6.27746-22.el6
openssh-clients -


Name Value
nwchem = 6.6.27746-22.el6
nwchem(x86-64) = 6.6.27746-22.el6


Type URL
Binary Package nwchem-6.6.27746-22.el6.x86_64.rpm
Source Package nwchem-6.6.27746-22.el6.src.rpm

Install Howto

  1. Download the latest epel-release rpm from
  2. Install epel-release rpm:
    # rpm -Uvh epel-release*rpm
  3. Install nwchem rpm package:
    # yum install nwchem


2015-11-07 - Marcin Dulak <Marcin.Dulak@gmail.com> - 6.6.27746-22
- upstream update
- files-attr
2015-10-23 - Susi Lehtola <jussilehtola@fedoraproject.org> - 6.5.26243-21
- Enable CCSDTQ and CCSDTLR.
2015-09-15 - Orion Poplawski <orion@cora.nwra.com> - 6.5.26243-20
- Rebuild for openmpi 1.10.0
2015-08-28 - Marcin Dulak <Marcin.Dulak@gmail.com> - 6.5.26243-19
- hostname is in net-tools only on el6
2015-08-27 - Marcin Dulak <Marcin.Dulak@gmail.com> - 6.5.26243-18
- BuildRequires net-tools (hostname) needed
2015-07-26 - Sandro Mani <manisandro@gmail.com> - 6.5.26243-17
- Rebuild for RPM MPI Requires Provides Change
2015-06-17 - Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 6.5.26243-16
- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild
2015-05-21 - Marcin Dulak <Marcin.Dulak@gmail.com> - 6.5.26243-15
- fix linking of mpich/openmpi
2015-03-30 - Marcin Dulak <Marcin.Dulak@gmail.com> - 6.5.26243-15
- EACCSD, IPCCSD enabled
- fix Fedora 23 linking of mpich/openmpi
2015-03-02 - Marcin Dulak <Marcin.Dulak@gmail.com> - 6.5.26243-14
- fix bug #1196616
- allow SRPM build on noarch

See Also

Package Description
nwchem-common-6.6.27746-22.el6.noarch.rpm Nwchem - common files
nwchem-mpich-6.6.27746-22.el6.x86_64.rpm Nwchem - mpich version
nwchem-openmpi-6.6.27746-22.el6.x86_64.rpm Nwchem - openmpi version
nwipe-0.21-3.el6.x86_64.rpm Securely erase disks using a variety of recognized methods
nx-libs- NX X11 protocol compression libraries
nx-libs- NX X11 protocol compression libraries
nx-libs-devel- Include files and libraries for NX development
nx-libs-devel- Include files and libraries for NX development
nx-proto-devel- Include files for NX development
nx-proto-devel- Include files for NX development
nxagent- NX agent
nxauth- NX Auth
nxproxy- NX Proxy
oathtool-2.0.2-5.el6.x86_64.rpm A command line tool for generating and validating OTPs
obby-0.4.7-3.el6.i686.rpm A library which provides synced document buffers