CCL:G: Announcing release of NWChem 6.1 open-source software

 Sent to CCL by: "Wibe Albert de Jong" [bert.dejong*]
 Dear CCL-ers,
 NWChem 6.1 has been released and can be downloaded from . An overview of
 the changes in this new version is listed below.
 With kind regards,
 NWChem developers.
 NWChem 6.1 is released with the latest Global Arrays Toolkit (GA-5.1) providing
 tuned and additional platform support.
 New functionality
 High accuracy
  New Activespace non-iterative methods
  New improved Equation-of-Motion solvers for excited states
  Restart capabilities added
  Improved iterative performance
 Gaussian basis DFT & TDDFT
  New density functionals (LC-wPBE,LC-wPBEh,BHLYP)
  Analytical Hessians for open-shell systems
  Core states with TDDFT
  TDDFT with scalar ZORA
  Finite nucleus ZORA calculations
  Proper restart for Davidson procedure in TDDFT
  Spin-density initialization DFT in general
  Quadratic-convergence DFT
  DFT-D3 implementation
  Extension of SMEAR directive controlling Sz
 Plane-wave DFT and dynamics
  Unit cell geometry optimization
  Meta-dynamics plane wave module
  WHAM method plane wave module
  Hybrid DFT Exchange HSE plane wave
  New DFT functionals (need a list here)
  Spin-density initialization DFT in general
  Auto-restart CPMD
  Automatic generation of g(r) CPMD
  Born-Oppenheimer MD
  Parallel I/O for large processor counts
  k-point parallelization
  String method
  PAW/PSPW/Band integration
  Full PSPW Pseudopotential set
  (Para)magnetic NMR with scalar ZORA (experimental)
  Electric field gradients with scalar ZORA (Z4)
  Optical rotation
  Raman spectra
  Range separated functionals with NMR properties
  Plane-wave EFG (experimental)
  ESP for spherical basis sets
 Molecular Dynamics
  Multiple ensemble MD
  Support for all space groups
  CAR reader
  PDB reader
  XYZ reader
  New implementation CCCA
  All basis sets from the Basis Set Exchange (
  Dihedral constraints for optimizations
  Various new QM/MM features
  Embedding charges via bq_charges file (format: Bq x y z charge)
  Expanded python scripting functionality
  Extensive How To Install and Compile
  Expanded Users Documentation with examples
  Expanded Developers Documentation
  Complex simulation tutorials
 Bug fixes
  COSMO Rsolve now consistent with standard implementations
  ROHF Gradients
  Rys-roots hondo integrals for properties for high angular momenta
  Origin independence of NMR calculations with COSMO and Bq charges
  DFT + D (dispersion) fixes with ECPs
  SR and SO-ZORA calculations can now be performed with fragment guesses
  Reduced memory footprint with Bq gradient
  Proper handling of ECP core in initial guess
  Performance improvement CPHF
  Avoiding zero length arrays for 1 electron calculations
  Constrained DFT the code tests for valid atoms
  Fixed xc_active parameter in the runtime database
  Reduced the output from the Mulliken analysis in the property module
  Use of ga_initialize_ltd to address memory management problems
  BSSE code now always uses sensible masses
  Fixed logic of ATOM directive in prepare module
  Fixed basis set input trying to close an undefined file unit number
  Fixed an uninitialized variable problem in the VS98 correlation functional
  Fixed a problem with not creating a GA if no electrons exist in a spin-channel
  Fixed density functionals handling small and even slightly negative densities
  Fixed a file name dimension to avoid truncation
  Proper handling of combinations of AO and fitting basis sets (such a mixing
 Cartesian and Spherical Harmonics)
  Removed Fortran STOP statements from the integral code
  Added an extra check on Z-matrix lines to trap instances where the same atom is
 referred to twice
  Fixed the memory usage of the direct MP2