modified on 20 May 2013 at 10:02 ••• 46,714 views

NWChem 6.2

From NWChem

(Difference between revisions)
Jump to: navigation, search
(Gaussian basis DFT & TDDFT)
(Gaussian basis DFT & TDDFT)
Line 13: Line 13:
* Calculations with fractional numbers of electrons
* Calculations with fractional numbers of electrons
* X-ray absorption spectroscopy (XAS) with TDDFT  
* X-ray absorption spectroscopy (XAS) with TDDFT  
 +
* Core-hole calculations
* Real-time TDDFT
* Real-time TDDFT
* COSMO analytical gradients
* COSMO analytical gradients

Revision as of 10:17, 17 May 2013

Contents

What's new in the NWChem development version

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

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