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.
  
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                  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.
  
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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 返回小木虫查看更多