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modified on 17 May 2013 at 09:13 ••• 86,483 views
NWChem 6.2
From NWChem
What's new in the NWChem development version
High accuracy
- Multi-reference coupled cluster approaches
- GPU enabled version of CCSD(T)
Gaussian basis DFT & TDDFT
- Latest Minnesota exchange-correlation functionals
- Calculations with fractional numbers of electrons
- X-ray absorption spectroscopy (XAS) with TDDFT
- 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