| 查看: 610 | 回复: 0 | ||
huanghe8636金虫 (小有名气)
|
[求助]
高斯软件中混合基的输入文件有误，怎么改？
|
|
%chk=D:\gaw\1.chk # b3pw91 gen pseudo=read hh1 0 1 He 0.00000000 0.00000000 0.00000000 Ti 1.50000000 0.00000000 0.00000000 He 0 6-311g **** Ti 0 lanl2dz **** Ti 0 lanl2dz 错误信息为： Entering Link 1 = d:\G09W\l1.exe PID= 5136. 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 28-Sep-2014 ****************************************** %chk=D:\gaw\1.chk --------------------------------------------- # b3pw91/genecp geom=connectivity pseudo=read --------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-6/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --- hh1 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 He 0. 0. 0. Ti 1.5 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 2 0 0.000000 0.000000 0.000000 2 22 0 1.500000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry HeTi Framework group C*V[C*(HeTi)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 2 0 0.000000 0.000000 -1.375000 2 22 0 0.000000 0.000000 0.125000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.8012167 60.8012167 General basis read from cards: (5D, 7F) Warning: center 2 has no basis functions! ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== Unrecognized atomic symbol **** Error termination via Lnk1e in d:\G09W\l301.exe at Sun Sep 28 11:41:05 2014. 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
如何从铁电相到顺电相。
已经有1人回复
-
各位大佬，求一份最新Wien2k版本作为学习用途
已经有0人回复
-
物理学I论文润色/翻译怎么收费?
已经有240人回复
-
南科大活性流体和软物质课题组诚招2027级博士、硕士研究生和博后
已经有42人回复
-
瑞典林雪平大学博士后招聘｜PEC Water Splitting 方向
已经有24人回复
-
PRB投稿，Acknowledgment sent to author状态十天了
已经有3人回复
-
PVA溶解
已经有2人回复
-
基金申请
已经有44人回复
-
CSC与新西兰维多利亚大学PhD奖学金项目
已经有0人回复
-
新西兰Robinson研究所 招聘CSC公派访问人员
已经有0人回复
-
帮我的英语口语老师找学生
已经有0人回复
找到一些相关的精华帖子，希望有用哦~
关于外部基组的问题
已经有4人回复
- 高斯中设置激发波长以及输出文件问题。
已经有11人回复
- 高斯计算老是出现l101错误 该怎么改
已经有4人回复
- 求大神帮忙，高斯09 “open-new-file”错误
已经有6人回复
- 高斯计算中用基组的选择
已经有4人回复
- 高斯混合基函数
已经有9人回复
- 求教一个关于混合基组的问题
已经有10人回复
- 高斯中有关基组的选择
已经有5人回复
- Gaussian混合基组求助
已经有13人回复
- 高斯l9999错误 不收敛怎么办？（有图有真相，大家帮看看）
已经有31人回复
- 高斯中为自旋向上和向下的分别指定不同的基组。
已经有6人回复
- 关于高斯版权问题
已经有6人回复
- 询问关于下载的高斯赝势基组的输入
已经有6人回复
- 晶体数据库找到的分子晶体结构怎么转化成高斯输入文件呢
已经有8人回复
- 混合基组的使用
已经有9人回复
- 混合基组中,如何读入前一基组的CHK文件?
已经有4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
- 【求助】关于高斯的基组，审稿意见让用triple-zeta基组【完结】
已经有22人回复
- 【求助】高斯中过渡金属的基组和方法选择
已经有24人回复
- 【讨论】高斯计算mulliken电荷值与有机化学教材相悖？
已经有9人回复
- 【求助】求gamess 输入使用赝势基组与分裂基组的例子
已经有6人回复
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人
