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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 | ||
| 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. | ||
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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 | ||
| * New improved Equation-of-Motion solvers for excited states | ||
| * Restart capabilities added | ||
| * Improved iterative performance | ||
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| Gaussian basis DFT & TDDFT | ||
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| * 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 | ||
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| Plane-wave DFT and dynamics | ||
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| * 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 | ||
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| Properties | ||
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| * (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 | ||
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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 | ||
| * CAR reader | ||
| * PDB reader | ||
| * XYZ reader | ||
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| Other | ||
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| * 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 | ||
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| BUG FIXES | ||
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| * 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 |