modified on 20 May 2013 at 10:02 ••• 46,589 views

NWChem 6.2

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(Gaussian basis DFT & TDDFT)
(Gaussian basis DFT & TDDFT)
Line 15: Line 15:
* Latest Minnesota exchange-correlation functionals
* Latest Minnesota exchange-correlation functionals
* Calculations with fractional numbers of electrons
* Calculations with fractional numbers of electrons
-
* Core-hole spectroscopy with TDDFT is now available
+
* Core-hole spectroscopy with TDDFT
* Real-time TDDFT
* Real-time TDDFT
* COSMO analytical gradients have been added
* COSMO analytical gradients have been added

Revision as of 10:02, 17 May 2013

Contents

What's new in the NWChem development version

New functionality

  • Real-time TDDFT based on Ehrenfest dynamics is now available

High accuracy

  • Multi-reference coupled cluster approaches have been added
  • GPU enabled version of CCSD(T) has been added

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 have been added

Plane-wave DFT and dynamics

Properties

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