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【求助】Chem3D11.0 Gaussian能量最小化输出出错不是中文目录问题
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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. --------------------------------------------------------------- 谢谢关注！ |
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小木虫: 金币+0.5, 给个红包，谢谢回帖
小木虫: 金币+0.5, 给个红包，谢谢回帖
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------------ 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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小木虫(金币+0.5):给个红包，谢谢回帖
小木虫(金币+0.5):给个红包，谢谢回帖
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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
3楼2013-01-13 16:05:05
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