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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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谢谢楼上虫友的精彩回复。是这样的。 对于问题一，我参看了网上的一些说法， 有人提到，在out文件中，如果出现下面的消息： ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 2.00000 Atm. Thermochemistry will use frequencies scaled by 0.9900. 表示较正已经生效，而实际上我的第一个例子中， ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 根本没有提及我的较正因子已经起效的问题。至于后面的 12 1 12 1 …… …… 这些只是我根据Freq=ReadIso的关键字指定了一下同位素， 因为我发现用了这个关键字，虽然前面已经写了温度，压力 等数据，如果不写的话也跑不起来。 对于问题二，我就非常纳闷了，同是03版，而且手册上也指定了这个 关键字，怎么会因为小修版本的差别而出错呢？ 谢谢！ |
7楼2009-11-23 08:12:44
mengfc
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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
mengfc
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4楼2009-11-22 22:56:40