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zhaideming

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虫号: 525511

[交流] 【求助】HOMU-LUMO 能隙的问题已有1人参与

请问下面的结果在显示分子轨道（HOMO）和 (LUMO)时，分别有Alpha occ. 和 Alpha vitr.  还有 Beta occ. 和 Beta vitr.数据，那么计算能隙 E=HOMO-LUMO时，（HOMO）和 (LUMO) 该怎么选取啊？
The electronic state is 2-A.
Alpha  occ. eigenvalues -- -3.45593  -3.45549  -3.45383  -3.44554  -3.44544
Alpha  occ. eigenvalues -- -2.13320  -2.13238  -2.13204  -2.13058  -2.13001
Alpha  occ. eigenvalues -- -2.12854  -2.12814  -2.12771  -2.12541  -2.12267
Alpha  occ. eigenvalues -- -2.12210  -2.12034  -2.12020  -2.11765  -2.11756
Alpha  occ. eigenvalues -- -0.50070  -0.50059  -0.49902  -0.49898  -0.49890
Alpha  occ. eigenvalues -- -0.33288  -0.32673  -0.32443  -0.31952  -0.30884
Alpha  occ. eigenvalues -- -0.30692  -0.30558  -0.30472  -0.30211  -0.28852
Alpha  occ. eigenvalues -- -0.28470  -0.28018  -0.27974  -0.27957  -0.27796
Alpha  occ. eigenvalues -- -0.27575  -0.27357  -0.27280  -0.26936  -0.26920
Alpha  occ. eigenvalues -- -0.26742  -0.26551  -0.26300  -0.25932  -0.25740
Alpha  occ. eigenvalues -- -0.25320  -0.22221  -0.18957  -0.14394
Alpha virt. eigenvalues -- -0.10417  -0.10328  -0.07461  -0.05631  -0.04235
Alpha virt. eigenvalues -- -0.03290  -0.02977  -0.01842  -0.01817  -0.00236
Alpha virt. eigenvalues -- 0.01337 0.01894 0.02459 0.02667 0.02790
Alpha virt. eigenvalues -- 0.03031 0.03546 0.05612 0.05662 0.06204
Alpha virt. eigenvalues -- 0.06754 0.07268 0.07456 0.07815 0.08464
Alpha virt. eigenvalues -- 0.09933 0.10838 0.12440 0.12703 0.14347
Alpha virt. eigenvalues -- 0.16877 0.18596 0.19525 0.20703 0.20805
Alpha virt. eigenvalues -- 0.22823 0.27293 0.29296 0.39230 0.41413
Alpha virt. eigenvalues -- 0.44090 0.44861 0.44912 0.47868 0.48278
Alpha virt. eigenvalues -- 0.50170 0.52252 0.52407 0.54623 0.58295
Alpha virt. eigenvalues -- 0.58723 0.60407 0.61353 0.62294 0.68365
Alpha virt. eigenvalues -- 0.69189 0.70217 0.72316 0.74646 0.75991
Alpha virt. eigenvalues -- 0.77726 0.80292 0.80332 0.81207 0.84617
Alpha virt. eigenvalues -- 0.89933 0.95399 0.96687 0.99866 1.45449
Alpha virt. eigenvalues -- 1.66530 1.89321 1.96449 6.92102
Beta  occ. eigenvalues -- -3.45568  -3.45525  -3.45344  -3.44544  -3.44534
Beta  occ. eigenvalues -- -2.13249  -2.13210  -2.13173  -2.13004  -2.12938
Beta  occ. eigenvalues -- -2.12817  -2.12793  -2.12756  -2.12528  -2.12250
Beta  occ. eigenvalues -- -2.12193  -2.12009  -2.11993  -2.11757  -2.11748
Beta  occ. eigenvalues -- -0.49879  -0.49831  -0.49790  -0.49785  -0.49712
Beta  occ. eigenvalues -- -0.33147  -0.32548  -0.32264  -0.31672  -0.30703
Beta  occ. eigenvalues -- -0.30593  -0.30405  -0.30295  -0.30111  -0.28742
Beta  occ. eigenvalues -- -0.28358  -0.27914  -0.27851  -0.27841  -0.27680
Beta  occ. eigenvalues -- -0.27401  -0.27243  -0.27135  -0.26830  -0.26796
Beta  occ. eigenvalues -- -0.26627  -0.26388  -0.26237  -0.25635  -0.25587
Beta  occ. eigenvalues -- -0.25100  -0.21760  -0.18671
Beta virt. eigenvalues -- -0.13324  -0.09998  -0.09889  -0.07034  -0.04874
Beta virt. eigenvalues -- -0.03887  -0.02857  -0.02660  -0.01472  -0.01303
Beta virt. eigenvalues -- 0.00503 0.01906 0.02484 0.02917 0.03063
Beta virt. eigenvalues -- 0.03139 0.03621 0.04023 0.06082 0.06275
Beta virt. eigenvalues -- 0.06855 0.07189 0.07897 0.08025 0.08296
Beta virt. eigenvalues -- 0.09065 0.10782 0.11272 0.13105 0.13186
Beta virt. eigenvalues -- 0.14840 0.17439 0.19296 0.19970 0.21145
Beta virt. eigenvalues -- 0.21450 0.23736 0.27901 0.29767 0.39737
Beta virt. eigenvalues -- 0.41974 0.44487 0.45344 0.45521 0.48447
Beta virt. eigenvalues -- 0.48797 0.50736 0.52748 0.52929 0.55116
Beta virt. eigenvalues -- 0.58769 0.59164 0.60936 0.61909 0.62850
Beta virt. eigenvalues -- 0.68982 0.69665 0.70831 0.72767 0.75018
Beta virt. eigenvalues -- 0.76476 0.78164 0.80714 0.80860 0.81600
Beta virt. eigenvalues -- 0.85174 0.90377 0.95792 0.97381 1.00316
Beta virt. eigenvalues -- 1.45735 1.66846 1.89579 1.96625 6.92289

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