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#  ub3lyp/6-31g(d,p) geom=connectivity  opt

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Alpha  occ. eigenvalues --   -0.24600  -0.24039  -0.23880  -0.22968  -0.22557
Alpha  occ. eigenvalues --   -0.22072  -0.19213  -0.09048
Alpha virt. eigenvalues --   -0.05811  -0.04585  -0.03799  -0.02720  -0.02387
..................................................
  Beta  occ. eigenvalues --   -0.23963  -0.23845  -0.23607  -0.22018  -0.21452
  Beta  occ. eigenvalues --   -0.21171
  Beta virt. eigenvalues --   -0.13710  -0.05662  -0.04275  -0.02946  -0.02636
.....................................................................................

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2Â¥2014-12-20 16:41:18
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3Â¥: Originally posted by ÕÅÁả at 2014-12-20 16:51:51
ллÄú¡£ÎÒÏëÖªµÀÔõôÑù´ÓÊä³öÎļþÖп´ excited triplet state£¿ ÎÒ²»ÊǺÜÃ÷°×¡£¸Ð¾õºÍTDDFT¼ÆËã³öÀ´µÄ²»Ò»Ñù°¡
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Excited State   1:      Triplet-A      1.7437 eV  711.04 nm

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http://muchong.com/bbs/viewthread.php?tid=8072030
It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
4Â¥2014-12-20 20:03:07
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