NWChem source is available for download from https://github.com/nwchemgit/nwchem/releases
Compilation instructions can be found at this link
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: https://pkgs.org/search/?q=nwchem
sudo apt-get install nwchem
sudo yum -y install https://dl.fedoraproject.org/pub/epel/epel-release-latest-6.noarch.rpm
sudo yum update
sudo yum install nwchem nwchem-openmpi environment-modules
In order to run NWChem, you must type
module load openmpi-x86_64
The name of the NWChem executable is
nwchem_openmpi
sudo yum -y install https://dl.fedoraproject.org/pub/epel/epel-release-latest-7.noarch.rpm
sudo yum update
sudo yum install nwchem nwchem-openmpi Lmod
In order to run NWChem, you must type
module load mpi/openmpi-x86_64
The name of the NWChem executable is
nwchem_openmpi
Serial runs, using a single process, (on a input file named n2.nw in the following example) can be performed with the command
nwchem_openmpi n2.nw
Parallel runs (using more than one process) can be performed with the command
mpirun -np 2 nwchem_openmpi n2.nw
NWChem can be installed from Homebrew, by executing the following commands
bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install.sh)"
brew install nwchem
NWChem can be installed on Linux or MacOS from the conda-forge channel of Conda with the command
conda install -c conda-forge nwchem
More details at https://github.com/conda-forge/nwchem-feedstock