modified on 20 May 2013 at 10:02 ••• 94,413 views

NWChem 6.2

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==Bug fixes==
==Bug fixes==
* Analytic hessian calculations with the PBE functional

Revision as of 10:19, 17 May 2013


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


  • 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

  • Analytic hessian calculations with the PBE functional