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[求助]
求助MS，Gaussian 大神幫助看看：TS模擬計算失敗…… 已有2人參與
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求助MS，Gaussian 大神幫助看看，是操作不對呢還是哪里出了問題： 想按照文獻里面那樣模擬計算TS：H−Ge−[Ge−H*]+Al(CH3)3 → H−Ge−[Ge−Al(CH3)2*]+CH4。 可是每次提交計算任務都沒多久就任務失敗，操作過程和輸入輸出文件如下： 多謝大家?guī)兔纯蠢瞺~~       結果如下： Entering Gaussian System, Link 0=C:\G09W/g09.exe Input=Ge-Ge_dimer_TMA-Ge-Al_CH3_2_CH4.ginf Output=Ge-Ge_dimer_TMA-Ge-Al_CH3_2_CH4.gof Initial command: C:\G09W\l1.exe .\gxx.inp Ge-Ge_dimer_TMA-Ge-Al_CH3_2_CH4.gof /scrdir=.\ /exedir=C:\G09W Entering Link 1 = C:\G09W\l1.exe PID= 9904. 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 01-Jan-2016 ****************************************** %NprocShared=8 Will use up to 8 processors via shared memory. |
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歡迎監(jiān)督和反饋：小木蟲僅提供交流平臺，不對該內容負責。
本內容由用戶自主發(fā)布，如果其內容涉及到知識產權問題，其責任在于用戶本人，如對版權有異議，請聯(lián)系郵箱：xiaomuchong@tal.com - 附件 1 : Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.xsd
- 附件 2 : Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.xtd
- 附件 3 : Atomic_layer_Deposition_of_Al2O3_on_H-Passivated_GeSi.pdf
2016-01-03 19:46:32, 15.42 K
2016-01-03 19:46:32, 15.42 K
2016-01-03 19:46:48, 429.92 K
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槍下游魂
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【答案】應助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感謝參與，應助指數(shù) +1
秋思恰落花: 金幣+60, ★★★很有幫助, 太厲害了,真有用 2016-01-10 19:39:44
秋思恰落花: 金幣+40, ★★★很有幫助, 都給你啦，這段時間多謝你的幫助，不過還有一些結果還在嘗試運算中，多謝多謝~~ 2016-01-12 20:55:40
感謝參與，應助指數(shù) +1
秋思恰落花: 金幣+60, ★★★很有幫助, 太厲害了,真有用 2016-01-10 19:39:44
秋思恰落花: 金幣+40, ★★★很有幫助, 都給你啦，這段時間多謝你的幫助，不過還有一些結果還在嘗試運算中，多謝多謝~~ 2016-01-12 20:55:40
|
你是32位的高斯？那你調用的內存和線程數(shù)都超過了32位高斯的限制，改成nprocshared=3和mem=1GB后再試試看 |
10樓2016-01-05 07:39:12
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附件 1反應物.png 2產物.png 3反應物-產物 原子匹配.png 4反應過程生成.png |
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歡迎監(jiān)督和反饋：小木蟲僅提供交流平臺，不對該內容負責。
本內容由用戶自主發(fā)布，如果其內容涉及到知識產權問題，其責任在于用戶本人，如對版權有異議，請聯(lián)系郵箱：xiaomuchong@tal.com - 附件 1 : Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.ginf
- 附件 2 : Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.gof
- 附件 3 : Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.xsd
- 附件 4 : Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.xtd
- 附件 5 : SMXGaussian_Extension_Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.xms
2016-01-03 20:07:09, 2.53 K
2016-01-03 20:07:09, 3.81 K
2016-01-03 20:07:09, 15.42 K
2016-01-03 20:07:09, 15.42 K
2016-01-03 20:07:09, 1.55 K
2樓2016-01-03 20:08:05
3樓2016-01-03 20:14:14
槍下游魂
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秋思恰落花4樓2016-01-04 08:00:40
5樓2016-01-04 11:42:49
槍下游魂
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- 注冊: 2013-08-28
- 專業(yè): 理論和計算化學
6樓2016-01-04 12:00:34
xieruobing
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7樓2016-01-04 17:13:45
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沒有l(wèi)og文件……是因為少了這個么？ 我這邊就有這幾個文件，新手剛開始接觸這個，還需要什么操作設置的么，還望不吝賜教~~多謝啦 ginf文件： %chk=Ge-Ge_dimer_TMA-Ge-Al_CH3_2_CH4.chk %Mem=8192MB #p RHF/B3LYP/Integral(Grid=UltraFine)/STO-3G SCF=(CDIIS,MaxCycle=65) OPT=(QST2) GEOM(PrintInputOrient) Density Frequency Prop Pop(Regular,NPA) Ge-Ge dimer+TMA-Ge-Al(CH3)2+CH4 TS Search 0 1 Si -1.919763 3.405440 -2.032111 Si 0.049352 2.914731 -0.865394 Si -0.194849 3.264091 1.433269 Si 0.450154 0.613419 -0.781120 Si -3.734330 2.224745 -1.140237 Si -3.951553 2.578445 1.160337 Si -3.311842 -0.072687 -1.049224 Ge -1.448450 -0.165577 0.444792 Ge -1.896688 1.679510 1.987164 H -1.740791 3.017461 -3.511689 H -2.202246 4.915838 -1.931716 H 1.240987 3.696109 -1.449901 H -0.567430 4.706051 1.826904 H 1.126160 2.849058 2.105899 H 1.716244 0.406508 0.070756 H 0.611456 -0.068611 -2.153104 H -5.028156 2.552600 -1.908443 H -5.123094 1.708008 1.652041 H -4.168060 4.048222 1.565358 H -4.530819 -0.740089 -0.387017 H -3.018792 -0.726221 -2.413293 H -1.954829 1.376354 3.546666 H -1.223806 -1.620851 1.044389 C 2.967291 -3.309761 -4.505847 Al 2.301251 -4.925138 -5.199753 C 1.330520 -4.909459 -6.809656 H 3.070015 -2.548213 -5.346639 H 2.246135 -2.909863 -3.716914 H 3.986752 -3.491741 -4.030569 H 1.598981 -3.976754 -7.406283 H 0.214123 -4.904657 -6.578815 H 1.588607 -5.838396 -7.418908 C 2.939791 -6.557496 -4.519952 H 3.016229 -7.317035 -5.366115 H 2.218920 -6.945357 -3.725130 H 3.967937 -6.400277 -4.055742 Product 0 1 Si -2.084358 3.744732 -1.500618 Si 0.084183 3.052740 -0.956194 Si 0.198031 2.178156 1.207585 Si 0.677062 1.100377 -2.097246 Si -3.623837 2.010056 -1.182821 Si -3.498777 1.141429 0.982129 Si -3.001029 0.065642 -2.320100 Ge -0.926349 -0.459715 -1.260764 Ge -1.264908 0.297464 1.035160 H -2.119674 4.180056 -2.977199 H -2.472916 4.937355 -0.607391 H 1.093632 4.193775 -1.180216 H -0.216624 3.157814 2.320867 H 1.640273 1.686273 1.430164 H 2.081069 0.693148 -1.612945 H 0.651597 1.214123 -3.632749 H -5.048440 2.467648 -1.546909 H -4.490404 -0.033842 1.062921 H -3.776466 2.160149 2.102895 H -4.038045 -1.020157 -1.978046 H -2.868640 0.224794 -3.846054 H -1.044860 -0.749314 2.211130 H 2.692004 -1.645141 -1.606364 C 2.835315 -2.002019 -2.679287 Al -0.261946 -2.669086 -1.554339 C -0.286526 -3.440325 -3.266909 H 3.915629 -1.826666 -2.999488 H 2.134476 -1.421676 -3.366228 H 2.593448 -3.114081 -2.744477 H -0.159780 -2.623736 -4.051578 H -1.277165 -3.978326 -3.429845 H 0.571685 -4.186802 -3.351510 C 0.499762 -3.605703 -0.115841 H 1.251782 -4.360397 -0.520351 H -0.322485 -4.153177 0.451861 H 1.026891 -2.876115 0.583245 1.png |
» 本帖附件資源列表
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歡迎監(jiān)督和反饋：小木蟲僅提供交流平臺，不對該內容負責。
本內容由用戶自主發(fā)布，如果其內容涉及到知識產權問題，其責任在于用戶本人，如對版權有異議，請聯(lián)系郵箱：xiaomuchong@tal.com - 附件 1 : Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.ginf
- 附件 2 : Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.gof
- 附件 3 : Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.xsd
- 附件 4 : Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.xtd
- 附件 5 : SMXGaussian_Extension_Ge-Ge_dimer+TMA-Ge-Al(CH3)2+CH4.xms
- 附件 6 : Ge-Al(CH3)2+CH4.xsd
- 附件 7 : Ge-Gedimer+TMA.xsd
- 附件 8 : Ge-Gedimer+TMA-Ge-Al(CH3)2+CH4.xtd
2016-01-04 19:07:16, 2.53 K
2016-01-04 19:07:16, 3.81 K
2016-01-04 19:07:16, 15.42 K
2016-01-04 19:07:16, 15.42 K
2016-01-04 19:07:17, 1.55 K
2016-01-04 19:07:26, 15.92 K
2016-01-04 19:07:26, 15.98 K
2016-01-04 19:07:26, 15.5 K
8樓2016-01-04 19:07:32
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嗯，我用的是MS調用Gaussian 09 來計算的，沒有out和log文件啊……感覺是剛開始就出錯了 新手剛接觸Gaussian，想用文獻里的試著算算，當做學習啦，可是計算不了，也沒顯示哪里不對（0.0可能是我看不出來），還望多多指教~~多謝啦~~ 錯誤信息，是這個嗎，： Entering Gaussian System, Link 0=C:\G09W/g09.exe Input=Ge-Gedimer_TMA-Ge-Al_CH3_2_CH4.ginf Output=Ge-Gedimer_TMA-Ge-Al_CH3_2_CH4.gof Initial command: C:\G09W\l1.exe .\gxx.inp Ge-Gedimer_TMA-Ge-Al_CH3_2_CH4.gof /scrdir=.\ /exedir=C:\G09W Entering Link 1 = C:\G09W\l1.exe PID= 7028. 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 04-Aug-2009 ****************************************** %NprocShared=8 Will use up to 8 processors via shared memory. 彈錯.png 錯誤.png |
9樓2016-01-04 19:18:09
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[考研] 0856，材料與化工321分求調劑 +12 | 大饞小子 2026-03-27 | 13/650 |
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[考研] 305求調劑 +5 | 哇盧卡庫 2026-03-26 | 5/250 |
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[考研] 調劑 +3 | 李嘉圖·S·路 2026-03-27 | 3/150 |
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[考研] 081200-11408-276學碩求調劑 +4 | 崔wj 2026-03-26 | 4/200 |
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[考研] 343求調劑 +4 | 贈我一本書 2026-03-23 | 4/200 |
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[考研] 342求調劑 +3 | 加油a李zs 2026-03-26 | 3/150 |
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[考研] 325求調劑 +3 | Aoyijiang 2026-03-23 | 3/150 |
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[考研] 086003食品工程求調劑 +6 | 淼淼111 2026-03-24 | 6/300 |
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[考研] 上海電力大學材料防護與新材料重點實驗室招收調劑研究生（材料、化學、電化學，環(huán)境） +4 | 我愛學電池 2026-03-23 | 4/200 |
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[考研] 300分，材料，求調劑，英一數(shù)二 +5 | 超贊的 2026-03-24 | 5/250 |
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[考研] 調劑 +4 | 13853210211 2026-03-24 | 4/200 |
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[考研] 一志愿北化315 求調劑 +3 | akrrain 2026-03-24 | 3/150 |
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[考研] 344求調劑 +3 | desto 2026-03-24 | 3/150 |
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[考研] 284求調劑 +3 | yanzhixue111 2026-03-23 | 6/300 |
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