| 查看: 1803 | 回复: 5 | ||
one_piece_木虫 (正式写手)
|
[求助]
请问高斯模拟运行出错是什么原因？请求大神帮忙看看已有1人参与
|
|
Entering Link 1 = G:\GAUSSIAN\G09W\l1.exe PID= 11192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: IA32W-G09RevD.01 24-Apr-2013 01-Sep-2021 ****************************************** %chk=HCOOH.chk -------------------- # opt b3lyp/6-31g(d) -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Error parsing atomic flags: QPErr --- A syntax error was detected in the input line. PDBNAME=C,RESNAME=,RESNUM=1 ' Last state= "Res5" TCursr= 1156 LCursr= 18 Error termination via Lnk1e in G:\GAUSSIAN\G09W\l101.exe at Wed Sep 01 14:34:25 2021. 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 |
回复此楼» 猜你喜欢
纳米生物医用材料招研究生
已经有0人回复
-
乳腺癌骨健康全周期规范化管理指南
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有197人回复
-
法国实验室招收高分子专业博士生
已经有10人回复
-
Jacs祈福
已经有63人回复
paramecium86
版主 (著名写手)
- QC强帖: 5
- 应助: 565 (博士)
- 贵宾: 0.01
- 金币: 24922.4
- 红花: 338
- 帖子: 1970
- 在线: 1337.8小时
- 虫号: 2466443
- 注册: 2013-05-16
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 量子化学
2楼2021-09-01 14:41:33
one_piece_
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 1702.8
- 散金: 102
- 红花: 4
- 帖子: 454
- 在线: 172.9小时
- 虫号: 1440579
- 注册: 2011-10-13
- 专业: 应用高分子化学与物理
3楼2021-09-01 14:54:37
one_piece_
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 1702.8
- 散金: 102
- 红花: 4
- 帖子: 454
- 在线: 172.9小时
- 虫号: 1440579
- 注册: 2011-10-13
- 专业: 应用高分子化学与物理
4楼2021-09-01 14:58:19
paramecium86
版主 (著名写手)
- QC强帖: 5
- 应助: 565 (博士)
- 贵宾: 0.01
- 金币: 24922.4
- 红花: 338
- 帖子: 1970
- 在线: 1337.8小时
- 虫号: 2466443
- 注册: 2013-05-16
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 量子化学
★ ★ ★
zhou2009: 金币+3 2021-09-02 13:32:52
zhou2009: 金币+3 2021-09-02 13:32:52
|
这个方法是支持的。你指的应该是GaussView里没有自带这个方法而已。GaussView这个软件只是起到一个辅助帮你生成输入文件的作用。它支持的方法非常有限，远远不能涵盖高斯本身支持的所有方法。你可以自己用文本编辑器自行修改输入文件中的关键词部分。就改成M062x/6-31+G(d) 就可以了。 |
» 本帖已获得的红花（最新10朵）
one_piece_5楼2021-09-01 18:12:21
one_piece_
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 1702.8
- 散金: 102
- 红花: 4
- 帖子: 454
- 在线: 172.9小时
- 虫号: 1440579
- 注册: 2011-10-13
- 专业: 应用高分子化学与物理
6楼2021-09-02 10:41:47
10