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dengjiaoss新蟲(chóng) (初入文壇)
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[求助]
gaussian計(jì)算
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請(qǐng)教各位大俠，我在做gaussian計(jì)算時(shí)，想要計(jì)算電子云密度和分子軌道系數(shù)，但在加了關(guān)鍵詞之后，就出現(xiàn)#2070錯(cuò)誤，估計(jì)是關(guān)鍵詞的格式不對(duì)，但具體不知道怎么改，請(qǐng)高人指點(diǎn)一下，謝謝。 Entering Link 1 = C:\G09W\l1.exe PID= 1716. 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 26-Mar-2012 ****************************************** %chk=E:\JS-finally\Paraben\B3LYP.6-31G(d)\Mm\M-p-HB.chk ---------------------------------------------------------------------- # opt freq b3lyp/6-31+g(d) guess=(mix,save) geom=connectivity polar po p2=(reg,cube) ---------------------------------------------------------------------- QPErr --- A syntax error was detected in the input line. =connectivity polar pop2=(reg,cube) ' Last state="GCL" TCursr= 1177 LCursr= 68 Error termination via Lnk1e in C:\G09W\l1.exe at Mon Mar 26 19:24:07 2012. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 5 Scr= 1 這是我添加的關(guān)鍵詞，是不是格式不對(duì) 調(diào)用上面的方法計(jì)算時(shí)，就出現(xiàn)這個(gè)對(duì)話框 |
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【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
| 頻率不能與極化率同時(shí)計(jì)算 分開(kāi)計(jì)算 |
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dengjiaoss
2樓2012-03-27 07:34:08
dengjiaoss
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3樓2012-03-27 10:31:55
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5樓2012-03-28 15:03:43
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