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[交流] 【其他】NWChem version 6.0 released 已有5人参与

今天在邮件列表里收到的邮件，现在完全开源了，不用再注册就可以直接下载了。

We are pleased to announce the release of NWChem version 6.0. This version marks a transition of NWChem to an open-source software package. The software is being released under the [Educational Community License 2.0] (ECL 2.0). Users can download the source code and a select set of binaries from the new open source web site http://www.nwchem-sw.org

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 improvments 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

Please let us know if have any issues accessing the new website.

Best wishes,
-Niri
__________________________________________________
Niri Govind, Ph.D.
Senior Scientist
NWChem Development
EMSL: Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
niri.govind@pnl.gov
www.emsl.pnl.gov
 Please consider the environ

[ Last edited by pwzhou on 2010-9-29 at 08:49 ]

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