Macs in Chemistry

Insanely Great Science

NWChem Updated

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
NWChem software can handle
  • Biomolecules, nanostructures, and solid-state
  • From quantum to classical, and all combinations
  • Gaussian basis functions or plane-waves
  • Scaling from one to thousands of processors
  • Properties and relativity

The source code and Mac Intel binaries can be
downloaded here.

New functionality, improvements, and bug fixes include:
• Greatly improved memory management for TCE four-index transformation, CCSD(T), CR-EOMCCSD(T), and solver for EOMCCSD
• Performance and scalability improvements for TCE CCSD(T), CR-EOMCCSD(T), and EOMCCSD
• TCE based static CCSD hyperpolarizabilities
• New exchange-correlation functionals available in the Gaussian DFT module
• Range-separated functionals: CAM-B3LYP, LC-BLYP, LC-PBE, LC-PBE0, BNL. These functionals can also be used to perform TDDFT excited-state calculations
• SSB-D functional
• Double hybrid functionals (Semi-empirical hybrid DFT combined with perturbative MP2)
• DFT response are now available for order 1 (linear response), single frequency, electric field and mixed electric-magnetic field perturbations
• Greatly improved documentation for QM/MM simulations
• Spin-orbit now works with direct and distributed data approaches
• Plane-wave BAND module now has parallelization over k-points, AIMD, and Spin-Orbit pseudopotentials
• Plane-wave modules have improved minimizers for metallic systems and metadynamics capabilities
• Bug fix for DISP: Empirical long-range vdW contribution
• Bug fix for Hartree-Fock Exchange contributions in NMR
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