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G03W

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应助: 17 (小学生)
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注册: 2009-07-21
性别: MM
专业: 结构化学

[交流] 【求助】初学G03W，特请教

这里怎么区分HOMO和LUMO
Condensed to atoms (all electrons)又是什么意思？

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
   Occupied  (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (B3G)
               (AG) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U)
               (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U)
               (B3U) (B2U) (AG) (B3G) (B1G) (B2G) (B3U) (AU)
   Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G)
               (B1U) (B2U) (B2G) (B3G) (B1U) (AG) (B1U) (B2U)
               (B3G) (AG) (B2U) (AG) (B1U) (B3G) (B3U) (B2U)
               (B1U) (B1G) (AG) (B2G) (B3G) (B2U) (B2U) (B3U)
               (AG) (B1U) (B3G) (AG) (AU) (B1U) (B2G) (B1G) (B3U)
               (AU) (B1U) (AG) (B2G) (B3G) (B1U) (B2U) (B3G)
               (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B2U) (B2U)
               (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G)
               (B1U) (AG) (AU) (B1G) (AG) (B3U) (B2U) (B1G) (B2G)
               (B3U) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B2G) (B3G)
               (B2U) (AG) (B1U) (B3G) (B1U) (B2U) (B3U) (AG)
               (B1U) (B2U) (B3G) (AG) (B1G) (B2G) (AU) (B1U)
               (B2G) (B3U) (B3G) (B1G) (AU) (B2U) (B2U) (AG)
               (AU) (B1U) (B3G) (B2G) (AG) (B3G) (B1U) (B2U)
               (B1U) (AG) (B3G) (B1U) (B1U) (B3G) (AG) (B2U)
               (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U)
The electronic state is 1-AG.
Alpha  occ. eigenvalues --  -10.18907 -10.18856 -10.18745 -10.18745 -10.18696
Alpha  occ. eigenvalues --  -10.18695 -10.18602 -10.18600 -10.18598 -10.18595
Alpha  occ. eigenvalues -- -0.87398  -0.81415  -0.77267  -0.74060  -0.70934
Alpha  occ. eigenvalues -- -0.62663  -0.60619  -0.60037  -0.51355  -0.50985
Alpha  occ. eigenvalues -- -0.48885  -0.45245  -0.44107  -0.41640  -0.40821
Alpha  occ. eigenvalues -- -0.39571  -0.38905  -0.37120  -0.33645  -0.33048
Alpha  occ. eigenvalues -- -0.32014  -0.28133  -0.24308  -0.20606
Alpha virt. eigenvalues -- -0.03897  -0.00037 0.03349 0.10156 0.10166
Alpha virt. POST http://muchong.com/bbs/post.php?action=edi 0.17306 0.17778
Alpha virt. eigenvalues -- 0.18716 0.20855 0.21259 0.25684 0.27988
Alpha virt. eigenvalues -- 0.31719 0.32074 0.32117 0.32497 0.36816
Alpha virt. eigenvalues -- 0.48869 0.51237 0.51328 0.51426 0.52019
Alpha virt. eigenvalues -- 0.53062 0.55084 0.56178 0.57106 0.59594
Alpha virt. eigenvalues -- 0.59901 0.60886 0.60924 0.61327 0.61911
Alpha virt. eigenvalues -- 0.62229 0.62729 0.63063 0.63862 0.67508
Alpha virt. eigenvalues -- 0.69126 0.69215 0.75969 0.83192 0.83391
Alpha virt. eigenvalues -- 0.83828 0.84762 0.85365 0.86475 0.87203
Alpha virt. eigenvalues -- 0.91029 0.91307 0.92389 0.94435 0.95189
Alpha virt. eigenvalues -- 0.98526 1.00491 1.05021 1.05757 1.07008
Alpha virt. eigenvalues -- 1.10064 1.15679 1.19975 1.21021 1.23877
Alpha virt. eigenvalues -- 1.26090 1.28158 1.30750 1.39880 1.40829
Alpha virt. eigenvalues -- 1.45048 1.45942 1.47278 1.48722 1.49162
Alpha virt. eigenvalues -- 1.49619 1.50001 1.50820 1.54506 1.72051
Alpha virt. eigenvalues -- 1.79601 1.80371 1.87223 1.90724 1.91513
Alpha virt. eigenvalues -- 1.91616 1.93017 1.97280 1.97517 1.97632
Alpha virt. eigenvalues -- 2.00432 2.03699 2.06659 2.13272 2.14053
Alpha virt. eigenvalues -- 2.15879 2.18814 2.20716 2.20853 2.26748
Alpha virt. eigenvalues -- 2.30087 2.31928 2.32907 2.33010 2.38645
Alpha virt. eigenvalues -- 2.43786 2.58577 2.61737 2.62108 2.63505
Alpha virt. eigenvalues -- 2.65846 2.69215 2.70882 2.76926 2.78443
Alpha virt. eigenvalues -- 2.83552 2.86561 2.90646 2.94574 3.08233
Alpha virt. eigenvalues -- 3.40192 3.49908 4.09320 4.09324 4.12349
Alpha virt. eigenvalues -- 4.13217 4.14122 4.26561 4.35242 4.40866
Alpha virt. eigenvalues -- 4.51499 4.82473
      Condensed to atoms (all electrons):
            1       2       3       4       5       6
   1  C 4.906803 0.502639  -0.000954  -0.040052  -0.017936 0.503207
   2  C 0.502639 5.139765 0.445740  -0.029931  -0.075842  -0.017936
   3  C -0.000954 0.445740 4.668309 0.490272  -0.029931  -0.040052
   4  C -0.040052  -0.029931 0.490272 4.668309 0.445740  -0.000954
   5  C -0.017936  -0.075842  -0.029931 0.445740 5.139765 0.502639
   6  C 0.503207  -0.017936  -0.040052  -0.000954 0.502639 4.906803
   7  H 0.000273  -0.010032  -0.042030 0.005129  -0.000196 0.000010
   8  H 0.358421  -0.037556 0.002848 0.001089 0.004393  -0.043337
   9  H -0.046926 0.356977  -0.042030 0.005129 0.000538 0.004588
10  C 0.009028  -0.102889 0.445740  -0.029931 0.017341  -0.000684
11  C -0.000684 0.017341  -0.029931 0.445740  -0.102889 0.009028
12  H 0.004588 0.000538 0.005129  -0.042030 0.356977  -0.046926
13  H -0.043337 0.004393 0.001089 0.002848  -0.037556 0.358421
14  C 0.000067  -0.000684  -0.040052  -0.000954 0.009028  -0.000398
15  C -0.000398 0.009028  -0.000954  -0.040052  -0.000684 0.000067
16  H 0.000010  -0.000196 0.005129  -0.042030  -0.010032 0.000273
17  H -0.000001 0.000011 0.001089 0.002848  -0.000223 0.000004
18  H 0.000004  -0.000223 0.002848 0.001089 0.000011  -0.000001

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1楼2009-07-23 14:41:55

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ZDBWHZ

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yuhuobuku(金币+3,VIP+0):欢迎参加讨论 7-30 20:56

Alpha occ. eigenvalues 最后一个数值就是HOMO轨道的本征值即轨道的能量值
Alpha virt. eigenvalues 第一个数值就是LUMO轨道的本征值即是轨道的能量值

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5楼2009-07-30 10:55:03

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