modified on 19 April 2012 at 09:35 ••• 18,560 views

NWChem 6.1

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Contents

What's new with the NWChem 6.1 Release

NWChem 6.1 will be released with the latest Global Arrays Toolkit (GA-5.1).

New functionality

High accuracy

  • New Active–space 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 and other DFT functionals have been added.
  • 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

Properties

  • (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

Input

  • Support for all space groups
  • CAR reader
  • PDB reader
  • XYZ reader

Other

  • New implementation CCCA
  • All basis sets from BSE
  • 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

Documentation

  • Extensive How To Install
  • Expanded Developers Documentation
  • Complex simulation tutorials
  • Slide decks of presented 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 movecs_print_anal
  • 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