# NWChem 6.2

### From NWChem

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(→Molecular Dynamics) |
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* Minnesota exchange-correlation functionals (M08, M11) | * Minnesota exchange-correlation functionals (M08, M11) | ||

+ | * Calculations with short-range HF | ||

+ | * HSE functional | ||

* Calculations with fractional numbers of electrons | * Calculations with fractional numbers of electrons | ||

* X-ray absorption spectroscopy (XAS) with TDDFT | * X-ray absorption spectroscopy (XAS) with TDDFT | ||

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* Real-time TDDFT | * Real-time TDDFT | ||

* COSMO analytical gradients | * COSMO analytical gradients | ||

+ | * Generating transition densities from TDDFT | ||

===Plane-wave DFT and dynamics=== | ===Plane-wave DFT and dynamics=== | ||

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* gshift, hyperfine, shielding for open-shell systems | * gshift, hyperfine, shielding for open-shell systems | ||

* Electric field gradients with relativistic corrections | * Electric field gradients with relativistic corrections | ||

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- | |||

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

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* Zero temperature string method of Vanden-Eijnden et al. | * Zero temperature string method of Vanden-Eijnden et al. | ||

* Python scripts to run parallel in time simulations | * Python scripts to run parallel in time simulations | ||

+ | * MPI must be installed to compile NWChem | ||

+ | * Python scripts to post-process UV/Vis and core spectra | ||

+ | * Code changes to make compatible with the following compilers: GCC (4.8.0), Intel (XE Composer 2013) | ||

+ | * Default ARMCI_NETWORK value changed from SOCKETS to MPI-TS (This might lead to performance slowdown in intra-node runs) | ||

- | === | + | ===Gaussian Basis Sets and ECPs=== |

* A complete list of the Gaussian basis sets and ECPs available in NWChem is now available in the [[Release62:AvailableBasisSets | basis set section]]. | * A complete list of the Gaussian basis sets and ECPs available in NWChem is now available in the [[Release62:AvailableBasisSets | basis set section]]. | ||

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* Open-shell analytic hessian calculations with the PBE functional | * Open-shell analytic hessian calculations with the PBE functional | ||

+ | * TDDFT: residual for Davidson diagonalization was not properly initialized |

## Latest revision as of 09:02, 20 May 2013

## Contents |

# What's new in NWChem 6.3

### High accuracy

- Multi-reference coupled cluster approaches
- GPU enabled version of CCSD(T)

### Gaussian basis DFT & TDDFT

- Minnesota exchange-correlation functionals (M08, M11)
- Calculations with short-range HF
- HSE functional
- Calculations with fractional numbers of electrons
- X-ray absorption spectroscopy (XAS) with TDDFT
- Core-hole calculations
- Real-time TDDFT
- COSMO analytical gradients
- Generating transition densities from TDDFT

### Plane-wave DFT and dynamics

- DFT+U added to PSPW
- Mulliken and projected density of states added to BAND
- Space group symmetry can be used in geometry optimization
- Local density of states (LDOS) collective variable added to Metadynamics
- Electron-Transfer (ET) method added to PSPW
- Unit cell optimization improved for soft materials
- Lots of new exchange-correlation functionals added, including hybrid, range-corrected
- Buckingham, BMH and DBMH potentials added to AIMD/MM
- coming soon: PAW updates, electric field gradients, Meta GGAs, Dispersion-corrected GGAs

### Properties

- gshift, hyperfine, shielding for open-shell systems
- Electric field gradients with relativistic corrections

### Other

- Latest set of basis sets in the Basis Set Exchange have been added to the NWChem basis set library.
- Nudged Elastic Band of Jonsson et al.
- Zero temperature string method of Vanden-Eijnden et al.
- Python scripts to run parallel in time simulations
- MPI must be installed to compile NWChem
- Python scripts to post-process UV/Vis and core spectra
- Code changes to make compatible with the following compilers: GCC (4.8.0), Intel (XE Composer 2013)
- Default ARMCI_NETWORK value changed from SOCKETS to MPI-TS (This might lead to performance slowdown in intra-node runs)

### Gaussian Basis Sets and ECPs

- A complete list of the Gaussian basis sets and ECPs available in NWChem is now available in the basis set section.

## Bug fixes

- Open-shell analytic hessian calculations with the PBE functional
- TDDFT: residual for Davidson diagonalization was not properly initialized