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https://github.com/nwchemgit/nwchem.git
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110 lines
4 KiB
Groff
110 lines
4 KiB
Groff
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NWChem Version 6.1 Release Notes
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NOTE: These release notes are not a substitute for reading the User Manual!
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They are meant to give a thumbnail sketch of the new capabilities and bug
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fixes that are available in NWChem Version 6.1. When there is a conflict
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between the release notes and the User Manual, the User Manual takes
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precedence.
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NWChem 6.1 is released as open-source under the ECL 2.0 license.
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NWChem 6.1 will be released with the latest Global Arrays Toolkit (GA-5.1).
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NEW FUNCTIONALITY
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High accuracy
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* New Active.space non-iterative methods
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* New improved Equation-of-Motion solvers for excited states
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* Restart capabilities added
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* Improved iterative performance
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Gaussian basis DFT & TDDFT
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* New density functionals (LC-wPBE,LC-wPBEh,BHLYP)
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* Analytical Hessians for open-shell systems
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* Core states with TDDFT
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* TDDFT with scalar ZORA
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* Finite nucleus ZORA calculations
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* Proper restart for Davidson procedure in TDDFT
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* Spin-density initialization DFT in general
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* Quadratic-convergence DFT
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* DFT-D3 implementation
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* Extension of SMEAR directive controlling Sz
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Plane-wave DFT and dynamics
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* Unit cell geometry optimization
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* Meta-dynamics plane wave module
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* WHAM method plane wave module
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* Hybrid DFT Exchange HSE plane wave
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* New DFT functionals (need a list here)
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* Spin-density initialization DFT in general
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* Auto-restart CPMD
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* Automatic generation of g(r) CPMD
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* Born-Oppenheimer MD
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* Parallel I/O for large processor counts
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* k-point parallelization
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* String method
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* PAW/PSPW/Band integration
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* Full PSPW Pseudopotential set
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Properties
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* (Para)magnetic NMR with scalar ZORA (experimental)
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* Electric field gradients with scalar ZORA (Z4)
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* Optical rotation
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* Raman spectra
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* Range separated functionals with NMR properties
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* Plane-wave EFG (experimental)
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* ESP for spherical basis sets
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Molecular Dynamics
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* Multiple ensemble MD
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Input
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* Support for all space groups
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* CAR reader
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* PDB reader
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* XYZ reader
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Other
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* New implementation CCCA
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* All basis sets from BSE
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* Dihedral constraints for optimizations
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* Various new QM/MM features
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* Embedding charges via bq_charges file (format: Bq x y z charge)
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* Expanded python scripting functionality
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BUG FIXES
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* COSMO Rsolve now consistent with standard implementations
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* ROHF Gradients
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* Rys-roots hondo integrals for properties for high angular momenta
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* Origin independence of NMR calculations with COSMO and Bq charges
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* DFT + D (dispersion) fixes with ECPs
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* SR and SO-ZORA calculations can now be performed with fragment guesses
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* Reduced memory footprint with Bq gradient
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* Proper handling of ECP core in initial guess
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* Performance improvement CPHF
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* Avoiding zero length arrays for 1 electron calculations
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* Constrained DFT the code tests for valid atoms
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* Fixed xc_active parameter in the runtime database
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* Reduced the output from the Mulliken analysis in the property module
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* Use of ga_initialize_ltd to address memory management problems
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* BSSE code now always uses sensible masses
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* Fixed logic of ATOM directive in prepare module
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* Fixed basis set input trying to close an undefined file unit number
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* Fixed an uninitialized variable problem in the VS98 correlation functional
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* Fixed a problem with not creating a GA if no electrons exist in a spin-channel movecs_print_anal
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* Fixed density functionals handling small and even slightly negative densities
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* Fixed a file name dimension to avoid truncation
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* Proper handling of combinations of AO and fitting basis sets (such a mixing Cartesian and Spherical Harmonics)
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* Removed Fortran STOP statements from the integral code
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* Added an extra check on Z-matrix lines to trap instances where the same atom is referred to twice
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* Fixed the memory usage of the direct MP2
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