modified on 20 May 2013 at 10:02 ••• 46,745 views

NWChem 6.2

From NWChem

(Difference between revisions)
Jump to: navigation, search
(Documentation)
Line 3: Line 3:
==New functionality==
==New functionality==
 +
 +
* Real-time TDDFT based on Ehrenfest dynamics is now available
===High accuracy===
===High accuracy===
 +
 +
* Multi-reference coupled cluster approaches have been added
 +
* GPU enabled version of CCSD(T) has been added
=== Gaussian basis DFT & TDDFT ===
=== Gaussian basis DFT & TDDFT ===
 +
* Core-hole spectroscopy with TDDFT is now available
* COSMO analytical gradients have been added
* COSMO analytical gradients have been added

Revision as of 12:28, 7 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

  • Core-hole spectroscopy with TDDFT is now available
  • 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