Chemistry Simulation Software

NWChem

NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.

Note:

You must setup the environment for nwchem first by creating a link to the NWChem config file:

ln -s /share/apps/simulations/nwchem-6.1.1/default.nwchemrc /home/username/.nwchemrc

Also read the FAQ on how to run NWChem on the cluster.

Command: 
nwchem
Location: 
/share/apps/simulations/nwchem-6.1.1/

ABINIT

ABINIT is used to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.

Usage:

Please read our FAQ on running ABINIT.

Location: 
/share/apps/abinit

Octopus

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.

Command: 
octopus
Location: 
/share/apps/octopus