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NWChem Version 6.0 Release Notes
NOTE: These release notes are not a substitute for reading the User Manual!
They are meant to give a thumbnail sketch of the new capabilities and bug
fixes that are available in NWChem Version 6.0. When there is a conflict
between the release notes and the User Manual, the User Manual takes
precedence.
NWChem 6.0 is released as open-source under the ECL 2.0 license.
TCE
* Greatly improved memory management for TCE four-index transformation,
CCSD(T), CR-EOMCCSD(T), and solver for EOMCCSD
* Performance and scalability improvments for TCE CCSD(T), CR-EOMCCSD(T),
and EOMCCSD
* TCE based static CCSD hyperpolarizabilities
DFT
* New exchange-correlation functionals available in the Gaussian DFT module
o Range-separated functionals: CAM-B3LYP, LC-BLYP, LC-PBE, LC-PBE0, BNL.
These functionals can also be used to perform TDDFT excited-state calculations
o SSB-D functional
o Double hybrid functionals (Semi-empirical hybrid DFT combined with perturbative MP2)
* Spin-orbit now works with direct and distributed data approaches
* Bug fix for DISP: Empirical long-range vdW contribution
NWPW:
* 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
* Greatly improved documentation for plane-wave simulations with extensive
set of examples and tutorials
QMMM:
* Greatly improved documentation for QM/MM simulations
PROPERTIES:
* DFT response calculations are now available for order 1 (linear response), single
frequency, electric field and mixed electric-magnetic field perturbations.
* Bug fix for Hartree-Fock Exchange contributions in NMR
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