diff --git a/release.notes.6.1 b/release.notes.6.1 new file mode 100644 index 0000000000..3867db72be --- /dev/null +++ b/release.notes.6.1 @@ -0,0 +1,109 @@ +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