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gonemrc

捐助贵宾 (正式写手)

应助: 15 (小学生)
金币: 1076
散金: 10
红花: 7
沙发: 1
帖子: 971
在线: 163.9小时
虫号: 345825
注册: 2007-04-14
性别: GG
专业: 高分子合成化学

[交流] 【求助】频率较正因子的问题。

向虫友求助关于频率较正的问题。输入文件：
%Chk=ethylene.chk
# b3lyp/6-31G* Opt  freq=(readisotopes,raman)  Pop=full

ethylene

0 1
C 0 0.660202 -0.011475 0.030182
C 0 -0.660172 0.011520 -0.030106
H 0 1.263031 0.752045 -0.424927
H 0 1.192139 -0.794861 0.536957
H 0 -1.263031 -0.752045 0.424927
H 0 -1.192169 0.794785 -0.537079

298.15  1.0 0.9804
12  1
12  2
1 3
1  4
1  5
1  6

发现根本就没有起作用。这是什么原因呢？google和搜索了下也没有找到答案。

此为问题一。

于是，我又采用如下输入文件(Gaussian 03)，却老是报错，研究了半天没找出原因。这又是什么引起的？
此为问题二。

%Chk=ethylene.chk
# b3lyp/6-31G*  opt freq=raman scale=0.9804 temperature=298.15 pressure=1.0

ethylene

0 1
C 0 0.660202 -0.011475 0.030182
C 0 -0.660172 0.011520 -0.030106
H 0 1.263031 0.752045 -0.424927
H 0 1.192139 -0.794861 0.536957
H 0 -1.263031 -0.752045 0.424927
H 0 -1.192169 0.794785 -0.537079

谢谢！解决问题，一个问题2个金币。意思一下。

[ Last edited by gonemrc on 2009-11-22 at 17:09 ]

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gonemrc

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应助: 15 (小学生)
金币: 1076
散金: 10
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专业: 高分子合成化学

说是语法错误。我没看出来啊。

Entering Link 1 = C:\G03W\l1.exe PID=    5784.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS:

                  RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


---------------------------------------------------------------
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 B.01,
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,
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., Pittsburgh PA, 2003.

*********************************************
Gaussian 03:  x86-Win32-G03RevB.01 3-Mar-2003
               22-Nov-2009
*********************************************
%Chk=ethylene.chk
----------------------------------------------------------------------
# b3lyp/6-31G* opt freq=raman scale=0.9804 temperature=298.15 pressure
=1.0
----------------------------------------------------------------------
  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
6-31G* OPT FREQ=RAMAN SCALE=0.9804 TEMPE
                     '
Last state="GCL"
TCursr= 1018 LCursr= 30
Error termination via Lnk1e in C:\G03W\l1.exe at Sun Nov 22 22:54:01 2009.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    7 Int=    0 D2E=    0 Chk=    9 Scr=    1