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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » NBO/AIM » 如何使用晶体数据写Gauss输入文件？
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hjlhebei

金虫 (正式写手)

[求助] 如何使用晶体数据写Gauss输入文件？已有3人参与

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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东游记


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3楼2017-04-19 16:44:37
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kyuu

木虫 (小有名气)

【答案】应助回帖

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hjlhebei: 金币+5, ★有帮助, 对计算一点都不懂，准备学 2017-04-25 19:41:10
同学，哪个畜生教你这么算的，泯灭人性
要用VASP用DFT算
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2楼2017-04-19 16:13:11
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yyao_1314

木虫 (小有名气)

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hjlhebei: 金币+5, ★有帮助 2017-04-25 19:41:19
内存设置太小，激发态需要很大内存！

发自小木虫IOS客户端
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总是无情却有情
4楼2017-04-19 17:54:33
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Yan_Jordan

木虫 (小有名气)

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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
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
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