NWChem 6.2
From NWChem
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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=== | ||
Revision as of 16:33, 17 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 fractional numbers of electrons
- X-ray absorption spectroscopy (XAS) with TDDFT
- Core-hole calculations
- Real-time TDDFT
- COSMO analytical gradients
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
Documentation
- 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