 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 8 | 1/1 | 返回列表 |
| 查看: 1297 | 回復(fù): 7 | |||
pwzhou超級(jí)版主
|
[交流]
【其他】NWChem version 6.0 released 已有5人參與
|
|
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 ] |
回復(fù)此樓» 猜你喜歡
070300化學(xué)求調(diào)劑
已經(jīng)有12人回復(fù)
-
青島大學(xué)化學(xué)化工學(xué)院2026年招收調(diào)劑碩士研究生
已經(jīng)有0人回復(fù)
-
物理化學(xué)論文潤色/翻譯怎么收費(fèi)?
已經(jīng)有179人回復(fù)
-
北方工業(yè)大學(xué)085808儲(chǔ)能技術(shù)-02方向（電池）接收調(diào)劑生
已經(jīng)有0人回復(fù)
-
272求調(diào)劑，接受跨專業(yè)調(diào)劑！
已經(jīng)有3人回復(fù)
-
有一區(qū)TOP論文，求調(diào)劑
已經(jīng)有20人回復(fù)
-
歡迎調(diào)劑長江師范學(xué)院湯老師課題組的碩士研究生
已經(jīng)有0人回復(fù)
-
塑料油分析測試
已經(jīng)有1人回復(fù)
-
大連工業(yè)大學(xué)杰青/長江團(tuán)隊(duì)-生物質(zhì)材料-儲(chǔ)能電池方向招收2026級(jí)博士生
已經(jīng)有8人回復(fù)
-
武漢紡織大學(xué)招收化學(xué)化工類和材料類研究生調(diào)劑生若干名
已經(jīng)有3人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- 生物碩士第二年，想去歐洲讀博，雅思首戰(zhàn)6.0，求建議
已經(jīng)有6人回復(fù)
- 《個(gè)人筆記資料管理軟件》(myBase Desktop)v6.0.4 多國語言綠色注冊(cè)版.rar【轉(zhuǎn)載】
已經(jīng)有233人回復(fù)
- 純化水和注射用水（中國2010、歐盟6.0、USP31)對(duì)照表
已經(jīng)有102人回復(fù)
- 【分享】光盤刻錄大師_6.0_中文版（綠色打包版）【已搜索無重復(fù)】
已經(jīng)有64人回復(fù)
- 【求助】NWCHEM6.0編譯出錯(cuò)
已經(jīng)有10人回復(fù)
- 雅思6.0,，研究生沒有像樣文章，可以公派嗎？
已經(jīng)有5人回復(fù)
- visualfoxpro6.0程序題
已經(jīng)有2人回復(fù)
- 【原創(chuàng)】Image-Pro plus 6.0的安裝問題
已經(jīng)有13人回復(fù)
- 有用的origin 6.0教程
已經(jīng)有4人回復(fù)
calfwoo
管理員
- 應(yīng)助: 0 (幼兒園)
- 金幣: 1812.1
- 紅花: 2
- 帖子: 171
- 在線: 276.9小時(shí)
- 蟲號(hào): 97355
- 注冊(cè): 2005-11-08
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
2樓2010-09-29 09:46:55
coolrainbow
超級(jí)版主
未來國家凍涼
- QC強(qiáng)帖: 11
- 應(yīng)助: 1 (幼兒園)
- 貴賓: 0.1
- 金幣: 3979.5
- 散金: 10
- 紅花: 50
- 帖子: 1137
- 在線: 272.3小時(shí)
- 蟲號(hào): 239560
- 注冊(cè): 2006-04-07
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
★
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
|
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
實(shí)習(xí)版主
OLED達(dá)人
- QC強(qiáng)帖: 1
- 應(yīng)助: 5 (幼兒園)
- 貴賓: 0.013
- 金幣: 587.4
- 散金: 1243
- 紅花: 7
- 沙發(fā): 1
- 帖子: 1402
- 在線: 451.4小時(shí)
- 蟲號(hào): 687411
- 注冊(cè): 2009-01-04
- 性別: GG
- 專業(yè): 有機(jī)分子功能材料化學(xué)
4樓2010-09-29 11:13:26
lihb734
兌換貴賓
站在計(jì)算化學(xué)入門的門檻上
- QC強(qiáng)帖: 2
- 應(yīng)助: 132 (高中生)
- 金幣: 7495.4
- 散金: 9378
- 紅花: 74
- 帖子: 3107
- 在線: 1177.3小時(shí)
- 蟲號(hào): 448403
- 注冊(cè): 2007-11-01
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
5樓2010-09-29 11:13:30
calfwoo
版主
- 應(yīng)助: 0 (幼兒園)
- 金幣: 1812.1
- 紅花: 2
- 帖子: 171
- 在線: 276.9小時(shí)
- 蟲號(hào): 97355
- 注冊(cè): 2005-11-08
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
★
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
|
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
超級(jí)版主
- 應(yīng)助: 0 (幼兒園)
- 金幣: 1812.1
- 紅花: 2
- 帖子: 171
- 在線: 276.9小時(shí)
- 蟲號(hào): 97355
- 注冊(cè): 2005-11-08
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
7樓2010-09-29 13:03:50
quantum999
兌換貴賓
- 應(yīng)助: 15 (小學(xué)生)
- 金幣: 2146.3
- 散金: 39
- 帖子: 1426
- 在線: 198.2小時(shí)
- 蟲號(hào): 41283
- 注冊(cè): 2004-03-05
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
8樓2010-11-03 20:07:37
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 pwzhou 的主題更新
| 8 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 288資源與環(huán)境專碩求調(diào)劑，不限專業(yè)，有學(xué)上就行 +23 | lllllos 2026-03-30 | 23/1150 |
|
|---|---|---|---|---|
|
[考研] 調(diào)劑 +4 | 好好讀書。 2026-03-28 | 6/300 |
|
|
|
[考研] 合肥區(qū)域性重點(diǎn)一本招收調(diào)劑 +4 | 6266jl 2026-03-30 | 8/400 |
|
|
|
[碩博家園] 求調(diào)劑 有機(jī)化學(xué)考研356分 +11 | Nadiums 2026-03-25 | 12/600 |
|
|
|
[考研] 070300化學(xué)354求調(diào)劑 +15 | 101次希望 2026-03-28 | 15/750 |
|
|
|
[考研] 315求調(diào)劑 +6 | akie... 2026-03-28 | 7/350 |
|
|
|
[考研] 材料與化工調(diào)劑一志愿大連海事085600，349 +6 | 吃的不少 2026-03-30 | 6/300 |
|
|
|
[考研] 英一數(shù)一408，總分284，二戰(zhàn)真誠求調(diào)劑 +3 | 12.27 2026-03-30 | 5/250 |
|
|
|
[考研] 322求調(diào)劑 +10 | 宋明欣 2026-03-27 | 10/500 |
|
|
|
[考研] 0703本科鄭州大學(xué)求調(diào)劑 +7 | nhj_ 2026-03-25 | 7/350 |
|
|
|
[考研] 296求調(diào)劑 +10 | 彼岸t 2026-03-29 | 10/500 |
|
|
|
[考研] 340求調(diào)劑 +6 | Amber00 2026-03-26 | 6/300 |
|
|
|
[考研] 343求調(diào)劑 +6 | 愛羈絆 2026-03-29 | 6/300 |
|
|
|
[考研] 材料與化工（0856）304求B區(qū)調(diào)劑 +8 | 邱gl 2026-03-27 | 8/400 |
|
|
|
[考研] 086502化學(xué)工程342求調(diào)劑 +6 | 阿姨復(fù)古不過 2026-03-27 | 6/300 |
|
|
|
[考研] 295求調(diào)劑 +5 | 1428151015 2026-03-27 | 6/300 |
|
|
|
[考研] 調(diào)劑求收留 +7 | 果然有我 2026-03-26 | 7/350 |
|
|
|
[考研] 321求調(diào)劑 +6 | wasdssaa 2026-03-26 | 6/300 |
|
|
|
[考研] 296求調(diào)劑 +4 | 汪�。�！ 2026-03-25 | 7/350 |
|
|
|
[考研] 求調(diào)劑 +3 | 李李不服輸 2026-03-25 | 3/150 |
|