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HvD: Added the 6.0 release notes to the development verion in analogy
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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 | ||
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. | ||
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NWChem 6.0 is released as open-source under the ECL 2.0 license. | ||
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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 | ||
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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 | ||
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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 | ||
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QMMM: | ||
* Greatly improved documentation for QM/MM simulations | ||
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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 |