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hjlhebei金虫 (正式写手)
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[求助]
如何使用晶体数据写Gauss输入文件？ 已有3人参与
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解出了单晶，想用单晶的数据进行Gauss计算，不知道怎么弄，我的做法是使用Gaussview 打开cif文件，另存为gif文件，在gif文件里面编辑。但是提交后计算报错。 不知道是不是输入文件错误 Entering Gaussian System, Link 0=g03 Initial command: /public/home/lxg11wsr/software/gaussian03/g03/l1.exe /public/home/lxg11wsr/software/gaussian03/g03/tmp/Gau-22153.inp -scrdir=/public/home/lxg11wsr/software/gaussian03/g03/tmp/ Entering Link 1 = /public/home/lxg11wsr/software/gaussian03/g03/l1.exe PID= 22154. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 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 03, Revision D.02, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64T-G03RevD.02 1-Mar-2006 13-Apr-2017 ****************************************** %chk=D:\1\R.chk %mem=200MW %nprocshared=4 Will use up to 4 processors via shared memory. ntrext1: Bad file descriptor ntrext1 输入文件是从以前计算的输入文件复制过去的 %chk=R.chk %mem=200MW %nprocshared=4 # td=(singlets,nstates=6,root=1) M062X/6-31+g(d,p)pop=(savento,nto) density=transition=1 |
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kyuu
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4楼2017-04-19 17:54:33
Yan_Jordan
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hjlhebei: 金币+10, ★有帮助, 一点基础都没有，入门开始很难 2017-04-25 19:41:48
hjlhebei: 金币+10, ★有帮助, 一点基础都没有，入门开始很难 2017-04-25 19:41:48
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如果你要做分子计算，用高斯可以但是你需要定义好cluster 个人建议，不要直接用GViewer直接打开cif。 我的习惯一般是用Mecury （免费的）免费的功能构建一个cluster（如果是分子晶体就是构建单分子或者双分子），存成mol2文件，再用GViewer打开做计算 如果你是想做晶体周期计算，那么你就需要用到周期计算软件（vasp，ADF，Crystal 14等），根据不同的软件去做输入文件定义了 所以首先你需要思考做那种计算，不是什么都是和高斯计算的 |
5楼2017-04-19 20:23:07
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