modified on 19 April 2012 at 09:35 ••• 25,028 views

NWChem 6.1

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=== Gaussian basis DFT & TDDFT ===
=== Gaussian basis DFT & TDDFT ===
* New density functionals (LC-wPBE,LC-wPBEh,BHLYP)
* New density functionals (LC-wPBE,LC-wPBEh,BHLYP)
 +
* Analytical Hessians for open-shell systems
* Core states with TDDFT
* Core states with TDDFT
* TDDFT with scalar ZORA
* TDDFT with scalar ZORA
* Finite nucleus ZORA calculations
* Finite nucleus ZORA calculations
-
* Proper restart for Davidson proecdure in TDDFT
+
* Proper restart for Davidson procedure in TDDFT
* Spin-density initialization DFT in general
* Spin-density initialization DFT in general
-
* Quadratic-convergent DFT
+
* Quadratic-convergence DFT  
* DFT-D3 implementation
* DFT-D3 implementation
* Extension of SMEAR directive controlling Sz
* Extension of SMEAR directive controlling Sz
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* Meta-dynamics plane wave module
* Meta-dynamics plane wave module
* WHAM method plane wave module
* WHAM method plane wave module
-
* Hybrid DFT Exchange HSE plane wave
+
* Hybrid DFT Exchange HSE plane wave and other DFT functionals have been added.
-
* New DFT functionals (need a list here)
+
* Spin-density initialization DFT in general
* Spin-density initialization DFT in general
* Auto-restart CPMD
* Auto-restart CPMD
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===Properties===
===Properties===
-
* (Para)magnetic NMR with scalar ZORA
+
* (Para)magnetic NMR with scalar ZORA (experimental)
* Electric field gradients with scalar ZORA (Z4)
* Electric field gradients with scalar ZORA (Z4)
* Optical rotation  
* Optical rotation  
* Raman spectra
* Raman spectra
-
* Range separated functionals can be used with NMR properties
+
* Range separated functionals with NMR properties
-
* Plane wave NMR EFG
+
* Plane-wave EFG (experimental)
* ESP for spherical basis sets
* ESP for spherical basis sets
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===Input===
===Input===
-
* All space groups are working properly
+
* Support for all space groups  
* CAR reader
* CAR reader
* PDB reader  
* PDB reader  
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* Dihedral constraints for optimizations
* Dihedral constraints for optimizations
* Various new QM/MM features
* Various new QM/MM features
 +
* Embedding charges via bq_charges file (format: Bq x y z charge)
* Expanded python scripting functionality
* Expanded python scripting functionality
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* Extensive How To Install
* Extensive How To Install
* Expanded Developers Documentation
* Expanded Developers Documentation
-
* Memory usage tutorial
 
* Complex simulation tutorials
* Complex simulation tutorials
* Slide decks of presented tutorials
* Slide decks of presented tutorials

Latest revision as of 09:35, 19 April 2012

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