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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » HyperChem/NWChem » 【其他】NWChem version 6.0 released
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pwzhou

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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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1楼2010-09-29 08:46:50
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calfwoo

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So Great!
Thanks for sharing!
So many open source programs on computational chemistry released!
And, is the commerical life of gaussian on the way to the end?
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2楼2010-09-29 09:46:55
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coolrainbow

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引用回帖:
Originally posted by calfwoo at 2010-09-29 09:46:55:
So Great!
Thanks for sharing!
So many open source programs on computational chemistry released!
And, is the commerical life of gaussian on the way to the end?

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
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技术博客：http://hi.baidu.com/coolrainbow/blog
3楼2010-09-29 11:01:20
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manson1998

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引用回帖:
Originally posted by calfwoo at 2010-09-29 09:46:55:
So Great!
Thanks for sharing!
So many open source programs on computational chemistry released!
And, is the commerical life of gaussian on the way to the end?

However, these open source programs may not be available while publishing paper that only refers to theory. It might be another reason that such programs are not popular in our researches.
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惺惺相惜情不自禁
4楼2010-09-29 11:13:26
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lihb734

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站在计算化学入门的门槛上
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请问楼主，这个具体指啥啊？是不是可以考虑磁场的影响啊？比如对激发能的影响啊？我看过手册了，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.
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前途光明，出路难觅！
5楼2010-09-29 11:13:30
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calfwoo

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引用回帖:
Originally posted by coolrainbow at 2010-09-29 11:01:20:


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 programmin ...

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.
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6楼2010-09-29 12:42:49
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calfwoo

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引用回帖:
Originally posted by calfwoo at 2010-09-29 12:42:49:

... and would move to its termination.

... move to its "Normal termination" (cited from output file of Gaussian).
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7楼2010-09-29 13:03:50
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quantum999

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功能很强大
有谁编译通过吗？
我编译的没过
那位讲解一下
感激！
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8楼2010-11-03 20:07:37
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