modified on 17 May 2013 at 15:39 ••• 65,900 views

NWChem 6.2

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What's new in NWChem 6.3

High accuracy

  • Multi-reference coupled cluster approaches
  • GPU enabled version of CCSD(T)

Gaussian basis DFT & TDDFT

  • Minnesota exchange-correlation functionals (M08, M11)
  • Calculations with fractional numbers of electrons
  • X-ray absorption spectroscopy (XAS) with TDDFT
  • Core-hole calculations
  • Real-time TDDFT
  • COSMO analytical gradients

Plane-wave DFT and dynamics

  • DFT+U added to PSPW
  • Mulliken and projected density of states added to BAND
  • space group symmetry can be used in geometry optimization
  • local density of states (LDOS) collective variable added to Metadynamics
  • Electron-Transfer (ET) method added to PSPW


  • gshift, hyperfine, shielding for open-shell systems
  • Electric field gradients with relativistic corrections

Molecular Dynamics



  • Latest set of basis sets in the Basis Set Exchange have been added to the NWChem basis set library.


  • A complete list of the Gaussian basis sets and ECPs available in NWChem is now available in the basis set section.

Bug fixes

  • Open-shell analytic hessian calculations with the PBE functional