diff --git a/release.notes.6.0 b/release.notes.6.0 new file mode 100644 index 0000000000..a34983a48a --- /dev/null +++ b/release.notes.6.0 @@ -0,0 +1,42 @@ +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