modified on 20 May 2013 at 10:02 ••• 95,995 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 short-range HF
  • HSE functional
  • Calculations with fractional numbers of electrons
  • X-ray absorption spectroscopy (XAS) with TDDFT
  • Core-hole calculations
  • Real-time TDDFT
  • COSMO analytical gradients
  • Generating transition densities from TDDFT

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
  • Unit cell optimization improved for soft materials
  • Lots of new exchange-correlation functionals added, including hybrid, range-corrected
  • Buckingham, BMH and DBMH potentials added to AIMD/MM
  • coming soon: PAW updates, electric field gradients, Meta GGAs, Dispersion-corrected GGAs


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


  • Latest set of basis sets in the Basis Set Exchange have been added to the NWChem basis set library.
  • Nudged Elastic Band of Jonsson et al.
  • Zero temperature string method of Vanden-Eijnden et al.
  • Python scripts to run parallel in time simulations
  • MPI must be installed to compile NWChem
  • Python scripts to post-process UV/Vis and core spectra
  • Code changes to make compatible with the following compilers: GCC (4.8.0), Intel (XE Composer 2013)
  • Default ARMCI_NETWORK value changed from SOCKETS to MPI-TS (This might lead to performance slowdown in intra-node runs)

Gaussian Basis Sets and ECPs

  • 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
  • TDDFT: residual for Davidson diagonalization was not properly initialized