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 Other 1.6 Gaussian Basis Sets and ECPs 1.7 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 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