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oyezzy

铁虫 (小有名气)

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虫号: 1436231
注册: 2011-10-11
性别: GG
专业: 理论和计算化学

[求助] 高斯激发态构型优化，L202错误

并四苯tetracene的单重激发态构型优化，输入文件
%mem=10Gb
%NProcShared=8
#wB97XD/6-31G(d) TD(root=1) opt scrf=(pcm,solvent=toluene)

opt of 1st tet in toluene

0 1
6  -5.473472 -2.464935 0.005656
6  -4.151459 -2.155593 0.074329
6  -3.710357 -0.788950 0.049203
6  -4.703673 0.253856 -0.050883
6  -6.087985 -0.122583 -0.120795
6  -6.459199 -1.430097 -0.093666
6  -2.368735 -0.446439 0.117808
6  -4.298441 1.579410 -0.076628
6  -2.938090 1.938348 -0.007509
6  -1.946227 0.897068 0.092431
6  -0.585876 1.256007 0.161550
1 0.162358 0.469763 0.236970
6  -2.515582 3.281855 -0.032886
1  -1.619773 -1.231987 0.193245
1  -5.794138 -3.502076 0.025580
1  -3.401473 -2.938796 0.149739
1  -6.833832 0.664573 -0.196104
1  -7.509082 -1.701689 -0.147217
1  -5.046675 2.365653 -0.152048
1  -3.264545 4.067404 -0.108323
6  -0.180644 2.581560 0.135805
6 1.203668 2.958000 0.205717
6 1.574882 4.265513 0.178588
6 0.589155 5.300352 0.079266
6  -0.732858 4.991009 0.010593
6  -1.173960 3.624366 0.035719
1 1.949515 2.170844 0.281026
1 2.624765 4.537105 0.232139
1 0.909821 6.337493 0.059342
1  -1.482844 5.774212 -0.064817

报错L202，应该是构型错误。这里结构用的是用同样基组泛函优化过的基态结构。

如果用未优化的基态结构进行上述TD opt，就没有问题，不知道什么原因。
未优化的基态结构
0 1
C                -5.47046478 -2.44052917 0.00490857
C                -4.11073667 -2.10864721 0.07502127
C                -3.71525123 -0.76448134 0.04797779
C                -4.67949389 0.24780255 -0.04917862
C                -6.03922204 -0.08407938 -0.11929064
C                -6.43470746 -1.42824527 -0.09224754
C                -2.35552300 -0.43259946 0.11808847
C                -4.28400824 1.59196829 -0.07622566
C                -2.92428001 1.92385017 -0.00611498
C                -1.96003747 0.91156635 0.09104340
C                -0.60030924 1.24344824 0.16115408
H                0.13591152 0.47054696 0.23533370
C                -2.52879447 3.26801598 -0.03316004
H                -1.61930221 -1.20550076 0.19226745
H                -5.77242656 -3.46682972 0.02555472
H                -3.37451582 -2.88154854 0.14919939
H                -6.77544261 0.68882177 -0.19347339
H                -7.47288989 -1.68164461 -0.14578273
H                -5.02022888 2.36486948 -0.15040726
H                -3.26501499 4.04091710 -0.10734365
C                -0.20482363 2.58761400 0.13410785
C                1.15490479 2.91949577 0.20421545
C                1.55039061 4.26366139 0.17716564
C                0.58614793 5.27594530 0.08000950
C                -0.77358046 4.94406351 0.00990143
C                -1.16906627 3.59989788 0.03695105
H                1.89112563 2.14659444 0.27839374
H                2.58857362 4.51706037 0.23069128
H                0.88811029 6.30224549 0.05935392
H                -1.50980092 5.71696461 -0.06428303

请高人解释。

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