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pwzhou鐵桿木蟲 (正式寫手)
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[交流]
【其他】NWChem version 6.0 released 已有5人參與
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今天在郵件列表里收到的郵件，現(xiàn)在完全開源了，不用再注冊(cè)就可以直接下載了。 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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calfwoo
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2樓2010-09-29 09:46:55
coolrainbow
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小木蟲(金幣+0.5):給個(gè)紅包，謝謝回帖交流
小木蟲(金幣+0.5):給個(gè)紅包，謝謝回帖交流
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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樓2010-09-29 11:01:20
manson1998
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4樓2010-09-29 11:13:26
lihb734
鐵桿木蟲 (職業(yè)作家)
站在計(jì)算化學(xué)入門的門檻上
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小木蟲(金幣+0.5):給個(gè)紅包，謝謝回帖交流
小木蟲(金幣+0.5):給個(gè)紅包，謝謝回帖交流
| 請(qǐng)問(wèn)樓主，這個(gè)具體指啥啊？是不是可以考慮磁場(chǎng)的影響��？比如對(duì)激發(fā)能的影響��？我看過(guò)手冊(cè)了，不太明白啊。Response calculations are currently supported only for order 1 (linear response), single frequency, electric field and mixed electric-magnetic field perturbations. |
5樓2010-09-29 11:13:30
calfwoo
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小木蟲(金幣+0.5):給個(gè)紅包，謝謝回帖交流
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Also as we know, several brilliant multi-function (not single-function) QC softewares, such as Orca, GAMESS, and now NWChem, are open. These softewares surpass Gaussian in certain respects. I think they are becomming popular. The most, maybe only, advantage of the commercial software is the operational ease. But because of the commercial purpose, they are in exclusive protection, thus their development are limited. So, from long-term point of view, the commercialization of academic software might be a shammed behavior, and would move to its termination. |
6樓2010-09-29 12:42:49
calfwoo
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7樓2010-09-29 13:03:50
quantum999
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8樓2010-11-03 20:07:37
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