NWChem/release.notes.6.8

NWChem Version 6.8 Release Notes

NWChem is now available on Github at
https://github.com/nwchemgit/nwchem

New User Manual wiki pages at
https://github.com/nwchemgit/nwchem/wiki

NWChem 6.8 is released as open-source under the ECL 2.0 license.

NWChem 6.8 will be released with the latest Global Arrays Toolkit (v5.6.3).

NEW FUNCTIONALITY 

High accuracy

    * Optimized four-index integral transfromation based on the loop-fusion algorithms
    * Universal state selective formulations of  state-selective multi-reference coupled cluster 
      formalisms: Brillouin-Wigner and Mukherjee MRCCSD approaches (diagonal USS(2) and perturbative USS(pt) methods)

Gaussian basis DFT & TDDFT (linear-response and real-time)

    * New HLE16 density functional
    * van Wullen model potential approach for ZORA (and SO-ZORA) and relativistic properties
    * Restarts for properties (hessian, magnetic properties) and TDDFT
    * Higher-order multipoles for TDDFT oscillator strengths
    * CD fitting enabled in the spin-orbit DFT code
    * Solvation capabilities enabled in spin-orbit DFT code
    * Real-time TDDFT excited-state density absorption 
    * Molecular response properties and TDDFT spectra along the ground state trajectory with Gaussian basis AIMD 
    * Valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT
    * NWXC module excluded from NWCHEM_MODULES=all

Plane-wave DFT and dynamics
    * Changed default compilation to use USE_MPIF=y and USE_MPIF4=y. To return to old defauls use set USE_MPIF=n and 
      USE_MPIF4=n. 
    * Upgraded all of the PSPW to use the OpenMP-MPI programming model.  Significant performance improvements seen on 
      large core machines, especially KNL.
    * Added Damle-Lin-Ying localization algorithm
    * Added localized exact exchange algorithms for AIMD
    * AIMD/MM lambda coupling parameter added that defines the strength of coupling between AIMD and MM.  Useful for 
      calculating solvation energies.
      
Properties

   * MoVIPac interface (contact Jochen Autschbach (SUNY, Buffalo))
   * Added bondings constraint to the constraint module.  Useful constraint for mapping out basic chemical reactions.

Enhancement

   * improved parallelization for second derivative code
   * improved Raman code
   * improved ZORA properties code

Output

   * Molden format for exchanging wavefunctions


Other

    * All basis sets from BSE

New Ports

    * Linux Power8 (ppc64le)
    * Intel KNL (USE_KNL=1)

BUG FIXES 

    * Cosmo Initialization
    * removed some point groups previously recognized with Abelian symmetry
    * M06 functional 
    * Dplot
    * stagnant condition in Driver when small eigenvalues are present
    * Geometry Optimization
    * argv() use in Global Arrays
    * Raman displacement
    * zgesvd wrapper
    * GNU compilers version 6 and 7
    * vdw code
    * Intel compilers 2017 and 2018
    * CDFT code
    * error 'dft_3cincor: blew out of dbls'