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jj2006

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[交流] 【求助】新手关于gaussian运行求助！（急！急！急！悬赏求解！）

本人菜鸟，刚开始学习gaussian，经过一个星期摸索，终于安装成功软件linux RedHat版.
但是输入测试文档后，输出文件最后只到这一步（如下面所示）：
Rotational constants (GHZ): 919.0227225 408.0852053 282.5991530
Standard basis: STO-3G (5D, 7F)
There are    4 symmetry adapted basis functions of A1  symmetry.
There are    0 symmetry adapted basis functions of A2  symmetry.
There are    1 symmetry adapted basis functions of B1  symmetry.
There are    2 symmetry adapted basis functions of B2  symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
   7 basis functions, 21 primitive gaussians,    7 cartesian basis functions
   5 alpha electrons       5 beta electrons
   nuclear repulsion energy       9.1571759100 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis=    7 RedAO= T  NBF=    4    0    1    2
NBsUse=    7 1.00D-06 NBFU=    4    0    1    2
这个结果与给出的标准输出明显不同（似乎没有计算完毕）。
我又依次输入了top——u——usr命令检测系统进程，并没有发现有相关gaussian程序执行，换了不同输入文档（来自小木虫，正确性因该不会有问题），重复了很多次，结果依然，均没有在最后的log看到任务结束的显示。
我想知道到底是程序本身没有安装好？还是我的操作不当结束了程序？或者gaussian程序依然在执行，只是我没有看到？怎样才知道gaussian是否安装成功？如何知道执行程序是否依然进行?希望大家给予指点，不胜感激！

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1楼 2011-01-15 16:28:18

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jj2006

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引用回帖:

Originally posted by chiweijie at 2011-01-16 10:43:10:

是不是你的输入文件有问题啊你可以仔细看下输出文件他会提示你哪里有问题

Entering Gaussian System, Link 0=g09
Initial command:
/home/software//g09/l1.exe /home/software/temp/Gau-17066.inp -scrdir=/home/software/temp/
Entering Link 1 = /home/software//g09/l1.exe PID=    17067.

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.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, 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:  EM64L-G09RevA.01  8-May-2009
            16-Dec-2009
******************************************
------------------------------------------------------
# SP, RHF/STO-3G punch=archive trakio scf=conventional
------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/6=3,11=1,16=1,25=14,30=1,116=1/1,2,3,11,14;
4//1;
5/5=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1,10=8/99;
-----------------------------------------
Gaussian Test Job 00 Water with archiving
-----------------------------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
O
H                   1    0.96
H                   1    0.96    2    109.47122

   1 tetrahedral angles replaced.
1 tetrahedral angles replaced.
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       8          0       0.000000 0.000000 0.000000
   2       1          0       0.000000 0.000000 0.960000
   3       1          0       0.905097 0.000000 -0.320000
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3
   1  O 0.000000
   2  H 0.960000 0.000000
   3  H 0.960000 1.567673 0.000000
Stoichiometry H2O
Framework group  C2V[C2(O),SGV(H2)]
Deg. of freedom    2
Full point group                C2V    NOp 4
Largest Abelian subgroup       C2V    NOp 4
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       8          0       0.000000 0.000000 0.110851
   2       1          0       0.000000 0.783837 -0.443405
   3       1          0       0.000000 -0.783837 -0.443405
---------------------------------------------------------------------
Rotational constants (GHZ): 919.0227225 408.0852053 282.5991530
Standard basis: STO-3G (5D, 7F)
There are    4 symmetry adapted basis functions of A1  symmetry.
There are    0 symmetry adapted basis functions of A2  symmetry.
There are    1 symmetry adapted basis functions of B1  symmetry.
There are    2 symmetry adapted basis functions of B2  symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
   7 basis functions, 21 primitive gaussians,    7 cartesian basis functions
   5 alpha electrons       5 beta electrons
   nuclear repulsion energy       9.1571759100 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis=    7 RedAO= T  NBF=    4    0    1    2
NBsUse=    7 1.00D-06 NBFU=    4    0    1    2
以上是全部的输出，我对照了正确的输出，除了不完整外，真的没有看出来别的问题。