| 查看: 1407 | 回复: 2 | |||
[求助]
高斯计算错误求助 已有1人参与
|
|
小弟刚开始用高斯软件，在算D2分子的时候只是参考一个师兄的输入格式，只是改了一下核间距和原子，下面是我的输入文件 # HF/aug-cc-pvtz gfinput gfprint pop=full sp test D2 HOMO Molecular orbitals 0 1 D D 1 R R=0.742 但是出现了错误，小弟实在不知道错误在哪，望哪位大师帮忙一下，以下是输出的错误文件 Entering Link 1 = C:\G03W\l1.exe PID= 8840. 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.03, 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.03 4-May-2003 22-May-2015 ********************************************* Default route: MaxDisk=2000MB -------------------------------------------------------- # HF/aug-cc-pvtz 6d 10f gfinput gfprint pop=full sp test -------------------------------------------------------- Warning! SCF SP cutoffs with diffuse functions may be unreliable. Consider SCF=Tight 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=16,6=1,7=10,8=22,11=9,16=1,24=110,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; -------------------------- D2 HOMO Molecular orbitals -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Unrecognized atomic symbol: D Symbol not recognized in MSubst. Error termination via Lnk1e in C:\G03W\l101.exe at Fri May 22 14:03:25 2015. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
回复此楼» 猜你喜欢
中国科学院成都山地灾害与环境研究所2026年特别研究助理（博士后）招聘启事
已经有0人回复
-
招生材料与化工、环境科学调剂研究生
已经有5人回复
-
物理化学论文润色/翻译怎么收费?
已经有70人回复
-
湖北文理学院材料与化工专硕还有调剂名额，欢迎大家推荐考生！
已经有1人回复
-
湖南大学刘巧玲课题组2026年博士研究生招生信息
已经有28人回复
-
南方科技大学表面催化反应动力学研究课题组招收2026届博士生
已经有1人回复
-
北京邮电大学物理学院老师招收博士生
已经有3人回复
-
Comsol 6.0 桶内肥料产热产湿过程模拟求助
已经有1人回复
-
面上再次挂了，太难了，躺也躺不了，倦也卷不过，小学校之殇！
已经有37人回复
-
大湾区大学刘天辉课题组招收2027级博士生（与中山大学物理学院联合培养）
已经有65人回复
» 本主题相关商家推荐: (我也要在这里推广)
» 本主题相关价值贴推荐，对您同样有帮助:
- 高斯Linux计算错误求助
已经有14人回复
- 求助高斯文件输入
已经有5人回复
- 高斯计算出现负频怎么改啊
已经有17人回复
- 高斯计算中的原子分层问题
已经有13人回复
- 求助，l502错误怎么改？
已经有11人回复
- 高斯计算负频如何修改
已经有10人回复
- 高斯计算错误出现内存空间不足，试验多种方法无效
已经有19人回复
- 求助 高斯计算过程中一直不收敛 scf(maxcyc=500,xqc)
已经有9人回复
- 求助：用高斯计算，总是出现2070错误代码，请大侠们帮帮忙
已经有5人回复
- 求助高斯中出现错误 希望帮忙解决
已经有9人回复
- 求助高斯计算中的计算错误 怎么解决呀 ！
已经有5人回复
- 高斯计算错误，link die l923.exe
已经有4人回复
- 【求助】gaussian计算错误L301，请高手赐教
已经有14人回复
- 【求助】高斯运行问题
已经有14人回复
- 【求助】高斯频率计算死掉的原因
已经有7人回复
- 【求助】高斯优化过渡态出错
已经有14人回复
- 【求助】高斯计算过渡态不收敛，请问如何解决？
已经有8人回复
- 【求助】请高手分析下高斯2070错误，
已经有7人回复
- 【求助】高斯 CCSD l801 错误
已经有11人回复
枪下游魂
木虫 (著名写手)
- 应助: 718 (博后)
- 金币: 8336.9
- 散金: 175
- 红花: 80
- 帖子: 1498
- 在线: 542.6小时
- 虫号: 2620258
- 注册: 2013-08-28
- 专业: 理论和计算化学
2楼2015-05-22 15:08:00
3楼2015-05-22 15:13:43
10