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Captain-Jack木蟲 (著名寫手)
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[求助]
求大俠幫助！
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我要對一個物質(zhì)進行共振拉曼的計算，在進行優(yōu)化和頻率計算之后就對其進行共振拉曼計算，輸出文件如下：%chk=F:\hbf\calculation\2-Mercaptopyrimidone\0911\091-danti-OPT+FRE.chk # freq=raman cphf=rdfreq rb3lyp/6-311g(d,p) Title Card Required 0 1 C 0.44271400 -0.00813100 -0.00023500 N -0.14276600 1.19300200 -0.00004300 C -1.47742800 1.18658900 -0.00019500 C -2.22093300 0.01136400 0.00028400 C -1.49443000 -1.17540400 0.00010400 N -0.16167000 -1.19891000 -0.00042900 H -1.95992900 2.15999800 -0.00003900 H -3.30278400 0.01975900 0.00049200 H -1.99050600 -2.14196800 0.00054400 S 2.21880800 -0.08352900 0.00014600 H 2.38381700 1.25352300 0.00022200 但是高斯計算的結(jié)果總是L101的錯誤，求高手指點！輸出文件如下： Entering Link 1 = C:\G09W\l1.exe PID= 3844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Sep-2011 ****************************************** %chk=F:\hbf\calculation\2-Mercaptopyrimidone\0911\091-danti-OPT+FRE.chk ------------------------------------------- # freq=raman cphf=rdfreq rb3lyp/6-311g(d,p) ------------------------------------------- 1/10=4,30=1,38=1,83=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,49=1,72=3,74=2/2; 11/6=3,8=1,9=11,15=111,16=1,74=2/1,2,10; 10/6=1,49=1,74=2/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.44271 -0.00813 -0.00024 N -0.14277 1.193 -0.00004 C -1.47743 1.18659 -0.0002 C -2.22093 0.01136 0.00028 C -1.49443 -1.1754 0.0001 N -0.16167 -1.19891 -0.00043 H -1.95993 2.16 -0.00004 H -3.30278 0.01976 0.00049 H -1.99051 -2.14197 0.00054 S 2.21881 -0.08353 0.00015 H 2.38382 1.25352 0.00022 CPHF=RdFreq but no frequencies in input. Error termination via Lnk1e in C:\G09W\l101.exe at Tue Sep 13 13:07:38 2011. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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yangfan0818
金蟲 (小有名氣)
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【答案】應(yīng)助回帖
★ ★ ★ ★
Captain-Jack(金幣+4): 謝謝幫助，不懂的話我再請教你哈 2011-09-13 16:16:24
Captain-Jack(金幣+1): 這錯誤提示的是輸入文件中沒有頻率，那我怎么把頻率加進去呢？ 2011-09-13 16:23:36
gmy1990(金幣+2): 2011-09-13 22:00:36
gmy1990(金幣+2): 2011-09-13 22:00:36
Captain-Jack(金幣+4): 謝謝幫助，不懂的話我再請教你哈 2011-09-13 16:16:24
Captain-Jack(金幣+1): 這錯誤提示的是輸入文件中沒有頻率，那我怎么把頻率加進去呢？ 2011-09-13 16:23:36
gmy1990(金幣+2): 2011-09-13 22:00:36
gmy1990(金幣+2): 2011-09-13 22:00:36
| http://www.gaoyang168.com/bbs/viewthread.php?tid=2801413有問題先上網(wǎng)搜一下，確定解決不了再問 |
2樓2011-09-13 14:39:52
yongma2008
木蟲 (著名寫手)
論文？苦！主。
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3樓2011-09-13 21:34:05
yangfan0818
金蟲 (小有名氣)
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4樓2011-09-14 16:24:16
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