modified on 20 May 2013 at 10:02 ••• 46,630 views

NWChem 6.2

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(Gaussian basis DFT & TDDFT)
(New functionality)
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==New functionality==
==New functionality==
-
* Real-time TDDFT based on Ehrenfest dynamics is now available
+
* Real-time TDDFT  
===High accuracy===
===High accuracy===
-
* Multi-reference coupled cluster approaches have been added
+
* Multi-reference coupled cluster approaches  
-
* GPU enabled version of CCSD(T) has been added
+
* GPU enabled version of CCSD(T)  
=== Gaussian basis DFT & TDDFT ===
=== Gaussian basis DFT & TDDFT ===

Revision as of 10:03, 17 May 2013

Contents

What's new in the NWChem development version

New functionality

  • Real-time TDDFT

High accuracy

  • Multi-reference coupled cluster approaches
  • GPU enabled version of CCSD(T)

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

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