release.notes.6.0

NWChem Version 6.0 Release Notes

NOTE: These release notes are not a substitute for reading the User Manual!

They are meant to give a thumbnail sketch of the new capabilities and bug
fixes that are available in NWChem Version 6.0. When there is a conflict
between the release notes and the User Manual, the User Manual takes
precedence. 

NWChem 6.0 is released as open-source under the ECL 2.0 license.

TCE
  * 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

DFT
  * New exchange-correlation functionals available in the Gaussian DFT module
    o Range-separated functionals: CAM-B3LYP, LC-BLYP, LC-PBE, LC-PBE0, BNL. 
      These functionals can also be used to perform TDDFT excited-state calculations
    o SSB-D functional
    o Double hybrid functionals (Semi-empirical hybrid DFT combined with perturbative MP2)
  * Spin-orbit now works with direct and distributed data approaches
  * Bug fix for DISP: Empirical long-range vdW contribution

NWPW:
  * Plane-wave BAND module now has parallelization over k-points, AIMD, and 
    Spin-Orbit pseudopotentials
  * Plane-wave modules have improved minimizers for metallic systems and 
    metadynamics capabilities 
  * Greatly improved documentation for plane-wave simulations with extensive
    set of examples and tutorials

QMMM:
  * Greatly improved documentation for QM/MM simulations

PROPERTIES:
  * DFT response calculations are now available for order 1 (linear response), single 
    frequency, electric field and mixed electric-magnetic field perturbations. 
  * Bug fix for Hartree-Fock Exchange contributions in NMR