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【求助】频率较正因子的问题。
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向虫友求助关于频率较正的问题。输入文件： %Chk=ethylene.chk # b3lyp/6-31G* Opt freq=(readisotopes,raman) Pop=full ethylene 0 1 C 0 0.660202 -0.011475 0.030182 C 0 -0.660172 0.011520 -0.030106 H 0 1.263031 0.752045 -0.424927 H 0 1.192139 -0.794861 0.536957 H 0 -1.263031 -0.752045 0.424927 H 0 -1.192169 0.794785 -0.537079 298.15 1.0 0.9804 12 1 12 2 1 3 1 4 1 5 1 6 发现根本就没有起作用。这是什么原因呢？google和搜索了下也没有找到答案。 此为问题一。 于是，我又采用如下输入文件(Gaussian 03)，却老是报错，研究了半天没找出原因。这又是什么引起的？ 此为问题二。 %Chk=ethylene.chk # b3lyp/6-31G* opt freq=raman scale=0.9804 temperature=298.15 pressure=1.0 ethylene 0 1 C 0 0.660202 -0.011475 0.030182 C 0 -0.660172 0.011520 -0.030106 H 0 1.263031 0.752045 -0.424927 H 0 1.192139 -0.794861 0.536957 H 0 -1.263031 -0.752045 0.424927 H 0 -1.192169 0.794785 -0.537079 谢谢！解决问题，一个问题2个金币。意思一下。 [ Last edited by gonemrc on 2009-11-22 at 17:09 ] |
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mengfc
金虫 (正式写手)
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4楼2009-11-22 22:56:40
mengfc
金虫 (正式写手)
- 应助: 20 (小学生)
- 金币: 1301.2
- 散金: 1807
- 红花: 5
- 帖子: 927
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- 虫号: 818484
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- 专业: 凝聚态物性 II ：电子结构
2楼2009-11-22 22:43:40
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说是语法错误。我没看出来啊。 Entering Link 1 = C:\G03W\l1.exe PID= 5784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 22-Nov-2009 ********************************************* %Chk=ethylene.chk ---------------------------------------------------------------------- # b3lyp/6-31G* opt freq=raman scale=0.9804 temperature=298.15 pressure =1.0 ---------------------------------------------------------------------- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. 6-31G* OPT FREQ=RAMAN SCALE=0.9804 TEMPE ' Last state="GCL" TCursr= 1018 LCursr= 30 Error termination via Lnk1e in C:\G03W\l1.exe at Sun Nov 22 22:54:01 2009. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 9 Scr= 1 |
3楼2009-11-22 22:54:33
5楼2009-11-22 22:57:20