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