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These programs are distributed in the hope that they will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose. Use them at your own risk!

Download Octopus

You can also get the development version from Gitlab.


Libxc is the set of exchange-correlation functionals used in Octopus, which is also a separate library shared among several codes. Download here.


A tool for visualization is openDX. Unfortunately, since this software is old and unmaintained, you are likely to have trouble installing. To use the dx scripts distributed with Octopus, you'll have to install the chemistry packages for openDX from Cornell. These seem to have been unmaintained for several years, so we cleaned them up for your use, and added some useful stuff (like import of .xyz files). You can get them from here:

To install the chemistry packages, follow the instructions in the INSTALL file. In brief:

  1. unpack the .tar.gz to a suitable directory.
  2. edit the file Makefile to suit your environment
  3. make
  4. make install
  5. you have to set some environment variables. The simplest is probably to place them in /etc/profile.d/ Mine looks like:
export DXMACROS=/usr/local/CMSP-2.0.5/macros
export DXMODULES=/usr/local/CMSP-2.0.5/bin

dx () { /usr/bin/dx -mdf /usr/local/CMSP-2.0.5/CMSP.mdf $*; }

Other packages

  • xyz-tools.tar.gz: Some handy tools to generate clusters, fullerenes, nanotubes and manipulate .xyz files.
  • FortranCL: a OpenCL Fortran 90 interface. Based on Octopus OpenCL implementation.
  • carbon-tb.tar.gz: Tight-binding code for carbon. You can calculate phonons, dynamics, etc.