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modified on 17 May 2013 at 09:19 ••• 86,450 views
NWChem 6.2
From NWChem
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
Properties
- gshift, hyperfine, shielding for open-shell systems
- Electric field gradients with relativistic corrections
Molecular Dynamics
Input
Other
- Latest set of basis sets in the Basis Set Exchange have been added to the NWChem basis set library.
Documentation
- A complete list of the Gaussian basis sets and ECPs available in NWChem is now available in the basis set section.
Bug fixes
- Analytic hessian calculations with the PBE functional