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