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NWChem:Current events

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PCCP Perspective Published

Pccp0120026 ifc 148.jpg

Developers of NWChem at EMSL were the lead authors on a perspective article in the highly ranked PCCP journal on utilizing high performance computing for chemistry and parallel computational chemistry. The article and cover were published in Phys. Chem. Chem. Phys. 12, 6896 (2010).

NWChem released as open-source

On September 30, 2010 NWChem version 6.0 was released. This version marks a transition of NWChem to an open-source software package. The software is being released under the [Educational Community License 2.0] (ECL 2.0). Users can download the source code and a select set of binaries from this site.

New functionality, improvements, and bug fixes include:

  • Greatly improved memory management for TCE four-index transformation, CCSD(T), CR-EOMCCSD(T), and solver for EOMCCSD
  • Performance and scalability improvments for TCE CCSD(T), CR-EOMCCSD(T), and EOMCCSD
  • TCE based static CCSD hyperpolarizabilities
  • New exchange-correlation functionals available in the Gaussian DFT module
    • Range-separated functionals: CAM-B3LYP, LC-BLYP, LC-PBE, LC-PBE0, BNL. These functionals can also be used to perform TDDFT excited-state calculations
    • SSB-D functional
    • Double hybrid functionals (Semi-empirical hybrid DFT combined with perturbative MP2)
    • DFT response calculations are now available for order 1 (linear response), single frequency, electric field and mixed electric-magnetic field perturbations.
  • Greatly improved documentation for QM/MM simulations
  • Spin-orbit now works with direct and distributed data approaches
  • Bug fix for DISP: Empirical long-range vdW contribution
  • Bug fix for Hartree-Fock Exchange contributions in NMR

NWChem Schedules Tutorials and Hands-On Training

The NWChem developers will be holding:

  • A 2-hour tutorial at the Pacific Northwest AVS meeting held at PNNL on September 15, 2010
  • A three-day tutorial and hands-on training at the National Supercomputer Center in Bejing on December 6-7, 2010