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[求助]
求助MS，Gaussian 大神帮助看看：TS模拟计算失败…… 已有2人参与
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求助MS，Gaussian 大神帮助看看，是操作不对呢还是哪里出了问题： 想按照文献里面那样模拟计算TS：H−Ge−[Ge−H*]+Al(CH3)3 → H−Ge−[Ge−Al(CH3)2*]+CH4。 可是每次提交计算任务都没多久就任务失败，操作过程和输入输出文件如下： 多谢大家帮忙看看啦~~~       结果如下： 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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- 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
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没有log文件……是因为少了这个么？ 我这边就有这几个文件，新手刚开始接触这个，还需要什么操作设置的么，还望不吝赐教~~多谢啦 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 |
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- 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
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8楼2016-01-04 19:07:32
附件 1反应物.png  2产物.png  3反应物-产物 原子匹配.png  4反应过程生成.png |
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- 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
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2楼2016-01-03 20:08:05
3楼2016-01-03 20:14:14
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秋思恰落花4楼2016-01-04 08:00:40
