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release.notes.6.1
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release.notes.6.1
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NWChem Version 6.1 Release Notes
NOTE: These release notes are not a substitute for reading the User Manual!
They are meant to give a thumbnail sketch of the new capabilities and bug
fixes that are available in NWChem Version 6.1. When there is a conflict
between the release notes and the User Manual, the User Manual takes
precedence.
NWChem 6.1 is released as open-source under the ECL 2.0 license.
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
* 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 (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
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