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NWChem

Introduction

NWChem is a general purpose electronic structure program designed for maximum efficiency on massively parallel computers. It can perform density functional, Hartree-Fock, Möller-Plesset, coupled-cluster, configuration interaction, molecular dynamics, and mixed quantum mechanics and molecular mechanics calculations. Geometry optimizations, vibrational frequencies, static one-electron properties, and periodic system modeling are available. It performs well on large systems.
The NWChem Home Page has additional information.

Version

The version currently available at OSC is 5.1.1.

Availability

NWChem 5.1.1 is available on Glenn.

Usage

Users are not required to complete a license agreement.

NWChem Usage on the Clusters at OSC

Access

The root of the NWChem directory tree is /usr/local/NWChem/. Execution is via modules:

module load nwchem
mpiexec nwchem.mpi <input_filename>

For easy access to the default data files, some users may want to execute this:

ln -s /usr/local/NWChem/data/default.nwchemrc $HOME/.nwchemrc

Note that the NWChem PSPW quality assurance tests failed during multinode execution. Contact oschelp for interest in those features.

Examples

NWChem input and batch script input files from the Computational Chemistry Software Applications workshop for both clusters are available in /home/srb/workshops/compchem/nwchem/

Documentation

General documentation is available online at the NWChem Home page.