What is "NWChem"?

Please note: The FAQ pages at the HPCVL website are continuously being revised. Some pages might pertain to an older configuration of the system. Please let us know if you encounter problems or inaccuracies, and we will correct the entries.

NWChem is an electronic-structure code that is suitable to perform complex calculations on molecular structure. It was specifically designed to perform well on high-performance parallel computers. The installation on the SunFire cluster of HPCVL employs the MPI message passing package for parallel execution.

NWChem allows, among others, the following calculations to be performed:

  • Hartree-Fock (e.g. RHF, UHF, ROHF etc.)
  • DFT including spin-orbit DFT, with many exchange and correlation functionals.
  • Complete Active Space SCF (CAS-SCF)
  • Coupled-Cluster (CCSD, CCSD+T, etc.)
  • limited CI (eg, CISD) with perturbative corrections
  • MP2 (2nd-order Mollar-Plesset Perturbation Theory)
  • In general: single-point calculations, geometry optimizations, vibrational analysis.
  • Static one-electron properties, densities, electrostatic potentials.
  • ONIOM model for multi-level calculations on larger systems
  • Relativistic corrections (Douglas-Kroll, Dyall-Dirac, spin-orbit)
  • Ab-initio molecular dynamics (Carr-Parinello)
  • Extended (solid-state) systems DFT
  • Classical force-fields (Molecular Mechanics: AMBER, CHARMM, etc.)

For a more complete list, see the official NWChem homepage and click on "capabilities".