| 查看: 1289 | 回复: 7 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
pwzhou铁杆木虫 (正式写手)
|
[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 ] |
回复此楼» 猜你喜欢
汕头大学化学招调剂，相关内容如下。
已经有4人回复
-
求助火焰封管的时候管子炸了
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有151人回复
-
请问四氢呋喃溶解的聚合物用甲醇沉淀时，如何使沉淀过程加速？
已经有2人回复
-
七嗪类物质合成求助
已经有0人回复
-
半透性容器进行高湿或者低湿研究
已经有0人回复
-
Chemical Bonding at Surfaces and Interfaces,最经典的一本表面上化学相互作用教材
已经有0人回复
-
诚邀有志之士加入江苏大学环境学院合成生物学课题组！(长期接收学硕专硕、硕博连读)
已经有16人回复
-
一志愿南大理论与计算化学方向（070300）342分，求调剂
已经有1人回复
-
欢迎化学、化工、物理、材料、或计算机背景的考研咨询
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 生物硕士第二年，想去欧洲读博，雅思首战6.0，求建议
已经有6人回复
- 《个人笔记资料管理软件》(myBase Desktop)v6.0.4 多国语言绿色注册版.rar【转载】
已经有233人回复
- 纯化水和注射用水（中国2010、欧盟6.0、USP31)对照表
已经有102人回复
- 【分享】光盘刻录大师_6.0_中文版（绿色打包版）【已搜索无重复】
已经有64人回复
- 【求助】NWCHEM6.0编译出错
已经有10人回复
- 雅思6.0,，研究生没有像样文章，可以公派吗？
已经有5人回复
- visualfoxpro6.0程序题
已经有2人回复
- 【原创】Image-Pro plus 6.0的安装问题
已经有13人回复
- 有用的origin 6.0教程
已经有4人回复
calfwoo
金虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1812.1
- 红花: 2
- 帖子: 171
- 在线: 276.9小时
- 虫号: 97355
- 注册: 2005-11-08
- 性别: GG
- 专业: 理论和计算化学
7楼2010-09-29 13:03:50
calfwoo
金虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1812.1
- 红花: 2
- 帖子: 171
- 在线: 276.9小时
- 虫号: 97355
- 注册: 2005-11-08
- 性别: GG
- 专业: 理论和计算化学
2楼2010-09-29 09:46:55
coolrainbow
木虫 (著名写手)
未来国家冻凉
- QC强帖: 11
- 应助: 1 (幼儿园)
- 贵宾: 0.1
- 金币: 3979.5
- 散金: 10
- 红花: 50
- 帖子: 1137
- 在线: 272.3小时
- 虫号: 239560
- 注册: 2006-04-07
- 性别: GG
- 专业: 理论和计算化学
★
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
|
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
4楼2010-09-29 11:13:26
10