modified on 17 May 2013 at 10:05 ••• 58,671 views

NWChem 6.2

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What's new in the NWChem development version

New functionality

  • Real-time TDDFT

High accuracy

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

Gaussian basis DFT & TDDFT

  • Latest Minnesota exchange-correlation functionals
  • Calculations with fractional numbers of electrons
  • Core-hole spectroscopy with TDDFT
  • Real-time TDDFT
  • COSMO analytical gradients

Plane-wave DFT and dynamics


  • 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