modified on 20 May 2013 at 10:02 ••• 46,711 views

NWChem 6.2

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* Nudged Elastic Band of Jonsson et al.
* Nudged Elastic Band of Jonsson et al.
* Zero temperature string method of Vanden-Eijnden et al.
* Zero temperature string method of Vanden-Eijnden et al.
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* Python scripts to run parallel in time simulations
===Documentation===
===Documentation===

Revision as of 15:52, 17 May 2013

Contents

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
  • 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

Properties

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

Molecular Dynamics

Input

Other

  • 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

Documentation

  • 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