# NWChem 6.1

### From NWChem

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==Bug fixes== | ==Bug fixes== | ||

- | * COSMO Rsolve now consistent with standard implementations | + | * COSMO Rsolve now consistent with standard implementations |

+ | * ROHF Gradients | ||

* Rys-roots hondo integrals for properties for high angular momenta | * Rys-roots hondo integrals for properties for high angular momenta | ||

* Origin independence of NMR calculations with COSMO and Bq charges | * Origin independence of NMR calculations with COSMO and Bq charges |

## Revision as of 14:54, 3 October 2011

## Contents |

# What's new with the NWChem 6.1 Release

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

### Density functional theory

- New density functionals (LC-wPBE,LC-wPBEh,BHLYP)
- Core states with TDDFT
- TDDFT with scalar ZORA
- Proper restart for Davidson proecdure in TDDFT
- Spin-density initialization DFT in general
- Quadratic-convergent DFT
- Analytical Hessian for open-shell 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
- Electric field gradients with scalar ZORA (Z4)
- Optical rotation
- Raman spectra
- Range separated functionals can be used with NMR properties
- Plane wave NMR EFG
- ESP for spherical basis sets

### Molecular Dynamics

- Multiple ensemble MD

### Input

- All space groups are working properly
- CIF reader
- CAR reader
- PDB reader
- XYZ reader

### Other

- New implementation CCCA
- All basis sets from BSE
- Dihedral constraints for optimizations
- Various new QM/MM features
- Expanded python scripting functionality

### Documentation

- Extensive How To Install
- Expanded Developers Documentation
- Memory usage tutorial
- Complex simulation tutorials
- Slide decks of presented tutorials

## 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