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dengjiaoss

新虫 (初入文坛)

[求助] gaussian计算

请教各位大侠,我在做gaussian计算时,想要计算电子云密度和分子轨道系数,但在加了关键词之后,就出现#2070错误,估计是关键词的格式不对,但具体不知道怎么改,请高人指点一下,谢谢。

Entering Link 1 = C:\G09W\l1.exe PID=      1716.
  
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
            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:
  
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subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
  
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Cite this work as:
Gaussian 09, Revision B.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, 2010.

******************************************
Gaussian 09:  IA32W-G09RevB.01 12-Aug-2010
                26-Mar-2012
******************************************
%chk=E:\JS-finally\Paraben\B3LYP.6-31G(d)\Mm\M-p-HB.chk
----------------------------------------------------------------------
# opt freq b3lyp/6-31+g(d) guess=(mix,save) geom=connectivity polar po
p2=(reg,cube)
----------------------------------------------------------------------
QPErr --- A syntax error was detected in the input line.
=connectivity polar pop2=(reg,cube)
                     '
Last state="GCL"
TCursr= 1177 LCursr=   68
Error termination via Lnk1e in C:\G09W\l1.exe at Mon Mar 26 19:24:07 2012.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=      1 Int=      0 D2E=      0 Chk=      5 Scr=      1
这是我添加的关键词,是不是格式不对



调用上面的方法计算时,就出现这个对话框
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damihu2011

银虫 (职业作家)

怎样用高斯计算聚合物的电子分布呢??
我的眼里只有苯环
5楼2012-03-28 15:03:43
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思雨G十年

金虫 (正式写手)

【答案】应助回帖

感谢参与,应助指数 +1
频率不能与极化率同时计算 分开计算

» 本帖已获得的红花(最新10朵)

要以感性的思想和认识,理性的思考和行动对待科研。
2楼2012-03-27 07:34:08
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dengjiaoss

新虫 (初入文坛)

送鲜花一朵
引用回帖:
2楼: Originally posted by 思雨G十年 at 2012-03-27 07:34:08:
频率不能与极化率同时计算 分开计算

可是我之前也是一起计算的,如果是加一个关键词pop=reg的时候也能正常计算,但是只要加上pop=cube,就会出现错误了。
3楼2012-03-27 10:31:55
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zrtpaopao

金虫 (小有名气)

【答案】应助回帖

感谢参与,应助指数 +1
你的出错信息是语法错误
也就是说你的关键词写错了
我看了一下,觉得你应该把pop2=(reg,cube)改成pop=(reg,cube)
pop是population的简写,没听说过pop2这个关键词
4楼2012-03-27 11:46:44
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