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[求助]
求助MS，Gaussian 大神幫助看看：TS模擬計(jì)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(duì)呢還是哪里出了問題： 想按照文獻(xiàn)里面那樣模擬計(jì)算TS：H−Ge−[Ge−H*]+Al(CH3)3 → H−Ge−[Ge−Al(CH3)2*]+CH4。 可是每次提交計(jì)算任務(wù)都沒多久就任務(wù)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(jié)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(tái)，不對(duì)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(duì)版權(quán)有異議，請(qǐng)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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嗯，我用的是MS調(diào)用Gaussian 09 來計(jì)算的，沒有out和log文件啊……感覺是剛開始就出錯(cuò)了 新手剛接觸Gaussian，想用文獻(xiàn)里的試著算算，當(dāng)做學(xué)習(xí)啦，可是計(jì)算不了，也沒顯示哪里不對(duì)（0.0可能是我看不出來），還望多多指教~~多謝啦~~ 錯(cuò)誤信息，是這個(gè)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(cuò).png 錯(cuò)誤.png |
9樓2016-01-04 19:18:09
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附件 1反應(yīng)物.png 2產(chǎn)物.png 3反應(yīng)物-產(chǎn)物 原子匹配.png 4反應(yīng)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(tái)，不對(duì)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(duì)版權(quán)有異議，請(qǐng)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
木蟲 (著名寫手)
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