From NWChem

Contents 1 What's new in NWChem 6.3 1.1 High accuracy 1.2 Gaussian basis DFT & TDDFT 1.3 Plane-wave DFT and dynamics 1.4 Properties 1.5 Molecular Dynamics 1.6 Input 1.7 Other 1.8 Documentation 1.9 Bug fixes

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