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金虫 (小有名气)

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虫号: 725898
注册: 2009-03-18
专业: 凝聚态物性 II ：电子结构

[求助] 高斯软件中混合基的输入文件有误，怎么改？

%chk=D:\gaw\1.chk
# b3pw91 gen pseudo=read

hh1

0 1
He                0.00000000 0.00000000 0.00000000
Ti                1.50000000 0.00000000 0.00000000

He 0
6-311g
****

Ti 0
lanl2dz
****

Ti 0
lanl2dz

错误信息为：
Entering Link 1 = d:\G09W\l1.exe PID=    5136.

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
            28-Sep-2014
******************************************
%chk=D:\gaw\1.chk
---------------------------------------------
# b3pw91/genecp geom=connectivity pseudo=read
---------------------------------------------
1/38=1,57=2/1;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,25=1,30=1,74=-6/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
---
hh1
---
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
He                   0.       0.       0.
Ti                   1.5    0.       0.

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       2          0       0.000000 0.000000 0.000000
   2       22          0       1.500000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry HeTi
Framework group  C*V[C*(HeTi)]
Deg. of freedom    1
Full point group                C*V    NOp 4
Largest Abelian subgroup       C2V    NOp 4
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       2          0       0.000000 0.000000 -1.375000
   2       22          0       0.000000 0.000000 0.125000
---------------------------------------------------------------------
Rotational constants (GHZ):    0.0000000    60.8012167    60.8012167
General basis read from cards:  (5D, 7F)
Warning:  center 2 has no basis functions!
======================================================================================================
                                    Pseudopotential Parameters
======================================================================================================
  Center    Atomic    Valence    Angular    Power
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient SO-Coeffient
======================================================================================================
Unrecognized atomic symbol ****
Error termination via Lnk1e in d:\G09W\l301.exe at Sun Sep 28 11:41:05 2014.
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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