Basic Configuration of Octopus 4.1.2 with OpenMPI on CentOS 6

Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

Do take a look at the installation writeup by linuxcluster Basic Configuration of Octopus 4.1.2 with OpenMPI on CentOS 6