# NWChem 6.1

### From NWChem

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(→Plane-wave DFT and dynamics) |
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* Improved iterative performance | * Improved iterative performance | ||

- | === | + | === Gaussian basis DFT & TDDFT === |

* New density functionals (LC-wPBE,LC-wPBEh,BHLYP) | * New density functionals (LC-wPBE,LC-wPBEh,BHLYP) | ||

+ | * Analytical Hessians for open-shell systems | ||

* Core states with TDDFT | * Core states with TDDFT | ||

* TDDFT with scalar ZORA | * TDDFT with scalar ZORA | ||

- | * Proper restart for Davidson | + | * Finite nucleus ZORA calculations |

+ | * Proper restart for Davidson procedure in TDDFT | ||

* Spin-density initialization DFT in general | * Spin-density initialization DFT in general | ||

- | * Quadratic- | + | * Quadratic-convergence DFT |

- | + | ||

* DFT-D3 implementation | * DFT-D3 implementation | ||

* Extension of SMEAR directive controlling Sz | * Extension of SMEAR directive controlling Sz | ||

Line 27: | Line 28: | ||

* Meta-dynamics plane wave module | * Meta-dynamics plane wave module | ||

* WHAM method plane wave module | * WHAM method plane wave module | ||

- | * Hybrid DFT Exchange HSE plane wave | + | * Hybrid DFT Exchange HSE plane wave and other DFT functionals have been added. |

- | + | ||

* Spin-density initialization DFT in general | * Spin-density initialization DFT in general | ||

* Auto-restart CPMD | * Auto-restart CPMD | ||

Line 40: | Line 40: | ||

===Properties=== | ===Properties=== | ||

- | * (Para)magnetic NMR with scalar ZORA | + | * (Para)magnetic NMR with scalar ZORA (experimental) |

* Electric field gradients with scalar ZORA (Z4) | * Electric field gradients with scalar ZORA (Z4) | ||

* Optical rotation | * Optical rotation | ||

* Raman spectra | * Raman spectra | ||

- | * Range separated functionals | + | * Range separated functionals with NMR properties |

- | * Plane wave | + | * Plane-wave EFG (experimental) |

* ESP for spherical basis sets | * ESP for spherical basis sets | ||

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===Input=== | ===Input=== | ||

- | * | + | * Support for all space groups |

- | + | ||

* CAR reader | * CAR reader | ||

* PDB reader | * PDB reader | ||

- | * XYZ reader | + | * XYZ reader |

===Other=== | ===Other=== | ||

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* Dihedral constraints for optimizations | * Dihedral constraints for optimizations | ||

* Various new QM/MM features | * Various new QM/MM features | ||

+ | * Embedding charges via bq_charges file (format: Bq x y z charge) | ||

* Expanded python scripting functionality | * Expanded python scripting functionality | ||

Line 68: | Line 68: | ||

* Extensive How To Install | * Extensive How To Install | ||

* Expanded Developers Documentation | * Expanded Developers Documentation | ||

- | |||

* Complex simulation tutorials | * Complex simulation tutorials | ||

* Slide decks of presented tutorials | * Slide decks of presented tutorials | ||

==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 |

## Latest revision as of 10:35, 19 April 2012

## 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

### 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 and other DFT functionals have been added.
- 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

### Documentation

- Extensive How To Install
- Expanded Developers Documentation
- 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