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zhenguo86

木虫 (著名写手)


[交流] 【求助】Chem3D11.0 Gaussian能量最小化输出出错不是中文目录问题

错误提示:
------------ Gaussian Interface ------------
Model: hu7a

1) Gaussian Job: # RHF/6-31G(d) Opt Test
error: An error has occurred during the Gaussian calculation. Please see the Gaussian output file for more information: C:\Users\Administrator\Documents\Gaussian Interface\hu7a.out
--------------------------------------------
打开C:\Users\Administrator\Documents\Gaussian Interface\hu7a.out
后能正常显示运算结果,但不能保存为mol2格式
---------------------------------------------------------------
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.
---------------------------------------------------------------
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大哏林

新虫 (小有名气)



小木虫: 金币+0.5, 给个红包,谢谢回帖
------------ Gaussian Interface ------------
Model: Untitled-3

1) Gaussian Job: # RB3LYP/6-31G Freq Opt=(CalcFC,TS) Test
error: An error has occurred during the Gaussian calculation. Please see the Gaussian output file for more information: C:\Users\??\Desktop\Untitled-3.out
这是为什么啊?请教一下
4楼2013-08-27 17:31:23
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abletrue

新虫 (初入文坛)



小木虫(金币+0.5):给个红包,谢谢回帖
我也是这个问题,帮定……


------------ Gaussian Interface ------------
Model: Untitled-1.c3d
1) Gaussian Job: # RPM3 Opt Test Volume
error: An error has occurred during the Gaussian calculation. Please see the Gaussian output file for more information: F:\CTT\GI\Untitled-1.out
--------------------------------------------

进入高斯.out文件后,没有发现哪里有说原因……

******************************************
Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                29-May-2011
******************************************
%Chk=Untitled-1.chk
----------------------
# RPM3 Opt Test Volume
----------------------
1/14=-1,18=20,19=15,26=1,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=2,16=1,25=1,41=800000,71=1,116=1/1,2,3;
4/35=1/1;
5/5=2,35=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1,44=1/1,4;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=2,16=1,25=1,41=800000,71=1,116=1,135=20/1,2,3;
4/5=5,16=3,35=1/1;
5/5=2,35=1,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1,44=1/1,4;
99/9=1/99;
2楼2011-05-29 10:10:07
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小木虫: 金币+0.5, 给个红包,谢谢回帖
这个warning不是报错信息,请把报错信息粘贴上来看看吧
3楼2013-01-13 16:05:05
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