modified on 20 May 2013 at 10:02 ••• 46,631 views

NWChem 6.2

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(Bug fixes)
(Plane-wave DFT and dynamics)
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===Plane-wave DFT and dynamics===
===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
===Properties===
===Properties===

Revision as of 15:39, 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

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.

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