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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 » Gaussian » 求大侠帮助！
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Captain-Jack

木虫 (著名写手)

[求助] 求大侠帮助！

我要对一个物质进行共振拉曼的计算，在进行优化和频率计算之后就对其进行共振拉曼计算，输出文件如下：%chk=F:\hbf\calculation\2-Mercaptopyrimidone\0911\091-danti-OPT+FRE.chk
# freq=raman cphf=rdfreq  rb3lyp/6-311g(d,p)

Title Card Required

0 1
C                  0.44271400   -0.00813100   -0.00023500
N                 -0.14276600    1.19300200   -0.00004300
C                 -1.47742800    1.18658900   -0.00019500
C                 -2.22093300    0.01136400    0.00028400
C                 -1.49443000   -1.17540400    0.00010400
N                 -0.16167000   -1.19891000   -0.00042900
H                 -1.95992900    2.15999800   -0.00003900
H                 -3.30278400    0.01975900    0.00049200
H                 -1.99050600   -2.14196800    0.00054400
S                  2.21880800   -0.08352900    0.00014600
H                  2.38381700    1.25352300    0.00022200
但是高斯计算的结果总是L101的错误，求高手指点！输出文件如下： Entering Link 1 = C:\G09W\l1.exe PID=      3844.
  
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
                13-Sep-2011
******************************************
%chk=F:\hbf\calculation\2-Mercaptopyrimidone\0911\091-danti-OPT+FRE.chk
-------------------------------------------
# freq=raman cphf=rdfreq rb3lyp/6-311g(d,p)
-------------------------------------------
1/10=4,30=1,38=1,83=1/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
10/13=10,15=4,49=1,72=3,74=2/2;
11/6=3,8=1,9=11,15=111,16=1,74=2/1,2,10;
10/6=1,49=1,74=2/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C                     0.44271  -0.00813  -0.00024
N                    -0.14277   1.193    -0.00004
C                    -1.47743   1.18659  -0.0002
C                    -2.22093   0.01136   0.00028
C                    -1.49443  -1.1754    0.0001
N                    -0.16167  -1.19891  -0.00043
H                    -1.95993   2.16     -0.00004
H                    -3.30278   0.01976   0.00049
H                    -1.99051  -2.14197   0.00054
S                     2.21881  -0.08353   0.00015
H                     2.38382   1.25352   0.00022

CPHF=RdFreq but no frequencies in input.
Error termination via Lnk1e in C:\G09W\l101.exe at Tue Sep 13 13:07:38 2011.
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
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1楼 2011-09-13 13:40:24
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yangfan0818

金虫 (小有名气)
在说明书里对这个关键词有很详细的说明，这个频率差是在你分子说明段最后一行加上的。你找一下Gaussian自带的例子里好像是有这个
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4楼2011-09-14 16:24:16
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yangfan0818

金虫 (小有名气)

【答案】应助回帖

★ ★ ★ ★
Captain-Jack(金币+4): 谢谢帮助，不懂的话我再请教你哈 2011-09-13 16:16:24
Captain-Jack(金币+1): 这错误提示的是输入文件中没有频率，那我怎么把频率加进去呢？ 2011-09-13 16:23:36
gmy1990(金币+2): 2011-09-13 22:00:36
gmy1990(金币+2): 2011-09-13 22:00:36
http://muchong.com/bbs/viewthread.php?tid=2801413有问题先上网搜一下，确定解决不了再问
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2楼2011-09-13 14:39:52
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yongma2008

木虫 (著名写手)

论文？苦！主。

【答案】应助回帖

★ ★
gmy1990(金币+2): 2011-09-13 22:00:41
Captain-Jack(金币+5): 我也知道是缺少频率读入，可是我不知道怎么引用我之前已经优化和计算好的频率到这个文件里面，求高手指点，我只是菜鸟，而且最近导师催着上交计算结果，万分着急啊！ 2011-09-14 07:45:45
CPHF=RdFreq but no frequencies in input
这句话说得很清楚了，我认为你该先了解一下你用的关键词是什么意思，应该怎么用
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3楼2011-09-13 21:34:05
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