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NWChem 6.1

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=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===
 +
Active –space non-iterative TCE
 +
New EOM solvers TCE
 +
Restart capabilities TCE
 +
Improved iterative performance TCE
 +
 
 +
=== Density functional theory===
 +
* New density functionals (LC-wPBE,LC-wPBEh,BHLYP)
 +
* Core states with TDDFT
 +
* TDDFT with scalar ZORA
 +
* Proper restart for Davidson proecdure in TDDFT
 +
* Spin-density initialization DFT in general
 +
* Quadratic-convergent DFT
 +
* Analytical Hessian for open-shell 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
 +
 
 +
===Properties===
 +
* (Para)magnetic NMR with scalar ZORA
 +
* Electric field gradients with scalar ZORA (Z4)
 +
* Optical rotation
 +
* Raman spectra
 +
* Range separated functionals can be used with NMR properties
 +
* Plane wave NMR EFG
 +
* ESP for spherical basis sets
 +
 
 +
===Molecular Dynamics===
 +
* Multiple ensemble MD
 +
 
 +
===Input===
 +
* All space groups are working properly
 +
* CIF reader
 +
* CAR reader
 +
* PDB reader
 +
* XYZ reader
 +
 
 +
===Other===
 +
* New implementation CCCA
 +
* All basis sets from BSE
 +
* Dihedral constraints for optimizations
 +
* Various new QM/MM features
 +
* Expanded python scripting functionality
 +
 
 +
===Documentation===
 +
* Extensive How To Install
 +
* Expanded Developers Documentation
 +
* Memory usage tutorial
 +
* Complex simulation tutorials
 +
* Slide decks of presented tutorials
 +
 
 +
==Bug fixes==
 +
* COSMO Rsolve now consistent with standard implementations.
 +
* 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

Revision as of 14:43, 3 October 2011

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

Active –space non-iterative TCE New EOM solvers TCE Restart capabilities TCE Improved iterative performance TCE

Density functional theory

  • New density functionals (LC-wPBE,LC-wPBEh,BHLYP)
  • Core states with TDDFT
  • TDDFT with scalar ZORA
  • Proper restart for Davidson proecdure in TDDFT
  • Spin-density initialization DFT in general
  • Quadratic-convergent DFT
  • Analytical Hessian for open-shell 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

Properties

  • (Para)magnetic NMR with scalar ZORA
  • Electric field gradients with scalar ZORA (Z4)
  • Optical rotation
  • Raman spectra
  • Range separated functionals can be used with NMR properties
  • Plane wave NMR EFG
  • ESP for spherical basis sets

Molecular Dynamics

  • Multiple ensemble MD

Input

  • All space groups are working properly
  • CIF reader
  • CAR reader
  • PDB reader
  • XYZ reader

Other

  • New implementation CCCA
  • All basis sets from BSE
  • Dihedral constraints for optimizations
  • Various new QM/MM features
  • Expanded python scripting functionality

Documentation

  • Extensive How To Install
  • Expanded Developers Documentation
  • Memory usage tutorial
  • Complex simulation tutorials
  • Slide decks of presented tutorials

Bug fixes

  • COSMO Rsolve now consistent with standard implementations.
  • 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