 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 2545 | 回復(fù): 4 | |||
dengjiaoss新蟲 (初入文壇)
|
[求助]
gaussian計(jì)算
|
|
請教各位大俠，我在做gaussian計(jì)算時(shí)，想要計(jì)算電子云密度和分子軌道系數(shù)，但在加了關(guān)鍵詞之后，就出現(xiàn)#2070錯(cuò)誤，估計(jì)是關(guān)鍵詞的格式不對，但具體不知道怎么改，請高人指點(diǎn)一下，謝謝。 Entering Link 1 = C:\G09W\l1.exe PID= 1716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 26-Mar-2012 ****************************************** %chk=E:\JS-finally\Paraben\B3LYP.6-31G(d)\Mm\M-p-HB.chk ---------------------------------------------------------------------- # opt freq b3lyp/6-31+g(d) guess=(mix,save) geom=connectivity polar po p2=(reg,cube) ---------------------------------------------------------------------- QPErr --- A syntax error was detected in the input line. =connectivity polar pop2=(reg,cube) ' Last state="GCL" TCursr= 1177 LCursr= 68 Error termination via Lnk1e in C:\G09W\l1.exe at Mon Mar 26 19:24:07 2012. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 5 Scr= 1 這是我添加的關(guān)鍵詞，是不是格式不對 調(diào)用上面的方法計(jì)算時(shí)，就出現(xiàn)這個(gè)對話框 |
回復(fù)此樓» 本帖附件資源列表
-
歡迎監(jiān)督和反饋：小木蟲僅提供交流平臺(tái)，不對該內(nèi)容負(fù)責(zé)。
本內(nèi)容由用戶自主發(fā)布，如果其內(nèi)容涉及到知識(shí)產(chǎn)權(quán)問題，其責(zé)任在于用戶本人，如對版權(quán)有異議，請聯(lián)系郵箱：xiaomuchong@tal.com - 附件 1 : 圖片.doc
2012-03-26 19:25:52, 83.5 K
» 收錄本帖的淘帖專輯推薦
 收藏專用 |
» 猜你喜歡
夏威夷大學(xué)生物膠體與界面實(shí)驗(yàn)室誠招全獎(jiǎng)博士生和博士后
已經(jīng)有1人回復(fù)
-
求助立方晶體In(OH)3的CIF卡片
已經(jīng)有2人回復(fù)
-
物理化學(xué)論文潤色/翻譯怎么收費(fèi)?
已經(jīng)有110人回復(fù)
-
[電子教材]天津大學(xué)物理化學(xué)（第七版）上、下冊
已經(jīng)有3人回復(fù)
-
半透性容器進(jìn)行高濕或者低濕研究
已經(jīng)有0人回復(fù)
-
陰離子交換膜電解二氧化碳還原
已經(jīng)有0人回復(fù)
-
九江學(xué)院2026年最新高層次人才招聘公告
已經(jīng)有0人回復(fù)
-
深圳信息職業(yè)技術(shù)學(xué)院2026年教師招聘公告（最新）
已經(jīng)有0人回復(fù)
-
研究生招生
已經(jīng)有0人回復(fù)
-
山西大學(xué)資源與環(huán)境工程研究所化工分離/環(huán)境功能材料小組招收2026年博士生
已經(jīng)有2人回復(fù)
» 本主題相關(guān)商家推薦: (我也要在這里推廣)
» 本主題相關(guān)價(jià)值貼推薦，對您同樣有幫助:
- 筆記本運(yùn)行Gaussian,裝linux系統(tǒng)能加快計(jì)算速度么
已經(jīng)有16人回復(fù)
- GAUSSIAN計(jì)算語法錯(cuò)誤
已經(jīng)有7人回復(fù)
- Gaussian計(jì)算的隨機(jī)性
已經(jīng)有15人回復(fù)
- 【求助】Gaussian計(jì)算IRC程序不停止了，總是循環(huán)計(jì)算
已經(jīng)有6人回復(fù)
- 【求助】關(guān)于Gaussian計(jì)算中的能量問題
已經(jīng)有14人回復(fù)
- 【求助】用Gaussian計(jì)算分子的熵時(shí)，不同分子的熵的計(jì)算基準(zhǔn)是一樣的嗎？謝謝
已經(jīng)有11人回復(fù)
- 【討論】含有配位鍵的金屬原子在gaussian中如何計(jì)算單點(diǎn)能
已經(jīng)有7人回復(fù)
- 【求助】Gaussian計(jì)算求助，價(jià)值帖贈(zèng)送金幣
已經(jīng)有12人回復(fù)
【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
| 頻率不能與極化率同時(shí)計(jì)算 分開計(jì)算 |
» 本帖已獲得的紅花（最新10朵）
dengjiaoss
2樓2012-03-27 07:34:08
dengjiaoss
新蟲 (初入文壇)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 22
- 帖子: 27
- 在線: 9.6小時(shí)
- 蟲號(hào): 1378971
- 注冊: 2011-08-24
- 專業(yè): 會(huì)計(jì)與審計(jì)
3樓2012-03-27 10:31:55
zrtpaopao
金蟲 (小有名氣)
- 應(yīng)助: 7 (幼兒園)
- 金幣: 1397.5
- 帖子: 112
- 在線: 77.3小時(shí)
- 蟲號(hào): 1373046
- 注冊: 2011-08-19
- 性別: MM
- 專業(yè): 生物無機(jī)化學(xué)
4樓2012-03-27 11:46:44
damihu2011
銀蟲 (職業(yè)作家)
- 應(yīng)助: 2 (幼兒園)
- 金幣: 757.4
- 散金: 1319
- 紅花: 15
- 帖子: 3110
- 在線: 344.9小時(shí)
- 蟲號(hào): 1647341
- 注冊: 2012-02-27
- 性別: MM
- 專業(yè): 高分子材料結(jié)構(gòu)與性能
5樓2012-03-28 15:03:43
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 dengjiaoss 的主題更新
| 5 | 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] 0856調(diào)劑，是學(xué)校就去 +6 | sllhht 2026-03-19 | 7/350 |
|
|---|---|---|---|---|
|
[考研] 0817 化學(xué)工程 299分求調(diào)劑 有科研經(jīng)歷 有二區(qū)文章 +14 | rare12345 2026-03-18 | 14/700 |
|
|
|
[考研] 321求調(diào)劑 +8 | 何潤采123 2026-03-18 | 10/500 |
|
|
|
[考研] 266求調(diào)劑 +5 | 陽陽哇塞 2026-03-14 | 10/500 |
|
|
|
[考研] 一志愿天津大學(xué)化學(xué)工藝專業(yè)（081702）315分求調(diào)劑 +11 | yangfz 2026-03-17 | 11/550 |
|
|
|
[教師之家] 焦慮 +9 | 水冰月月野兔 2026-03-13 | 13/650 |
|
|
|
[考研] 材料工程專碩調(diào)劑 +5 | 204818@lcx 2026-03-17 | 6/300 |
|
|
|
[考研] 085410人工智能專碩317求調(diào)劑（0854都可以） +3 | xbxudjdn 2026-03-18 | 3/150 |
|
|
|
[考研] 280求調(diào)劑 +6 | 咕嚕曉曉 2026-03-18 | 7/350 |
|
|
|
[考研] 278求調(diào)劑 +5 | 煙火先于春 2026-03-17 | 5/250 |
|
|
|
[考研] 材料與化工專碩調(diào)劑 +5 | heming3743 2026-03-16 | 5/250 |
|
|
|
[考研] 211本，11408一志愿中科院277分，曾在中科院自動(dòng)化所實(shí)習(xí) +6 | Losir 2026-03-12 | 7/350 |
|
|
|
[考研] 302求調(diào)劑 +4 | 小賈同學(xué)123 2026-03-15 | 8/400 |
|
|
|
[考研] 考研調(diào)劑 +3 | 淇ya_~ 2026-03-17 | 5/250 |
|
|
|
[考研] 283求調(diào)劑 +3 | 聽風(fēng)就是雨； 2026-03-16 | 3/150 |
|
|
|
[考研] 機(jī)械專碩325，尋找調(diào)劑院校 +3 | y9999 2026-03-15 | 5/250 |
|
|
|
[考研] 326求調(diào)劑 +4 | 諾貝爾化學(xué)獎(jiǎng)覬?/a> 2026-03-15 | 7/350 |
|
|
|
[考研] 070300化學(xué)學(xué)碩求調(diào)劑 +6 | 太想進(jìn)步了0608 2026-03-16 | 6/300 |
|
|
|
[考研] 22408總分284求調(diào)劑 +3 | InAspic 2026-03-13 | 3/150 |
|
|
|
[考研] 308求調(diào)劑 +3 | 是Lupa啊 2026-03-12 | 3/150 |
|