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pwzhou铁杆木虫 (正式写手)
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[交流]
【其他】NWChem version 6.0 released已有5人参与
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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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coolrainbow
木虫 (著名写手)
未来国家冻凉
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小木虫(金币+0.5):给个红包，谢谢回帖交流
小木虫(金币+0.5):给个红包，谢谢回帖交流
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It is too ambitious to assert that. Although many open source programs are available, however, commercial softwares still have great advanteges, especially for QC softwares, since QC programming is a heavy and intricate task, to maintain a very continual development of a software by a team requires great human time and intelligence. As we have seen, open source QC programs are much less popular than open source MD, Dock, or even visualization softwares |
3楼2010-09-29 11:01:20
calfwoo
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2楼2010-09-29 09:46:55
4楼2010-09-29 11:13:26
lihb734
铁杆木虫 (职业作家)
站在计算化学入门的门槛上
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5楼2010-09-29 11:13:30