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because this software package is not implemented for excitations from a triplet state, at the ground  state structure of the molecule we solved for a singlet electronic state and calculated triplet excitations using those orbitals.  

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manson1998

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bluejh(½ð±Ò+2): 2010-10-08 17:55:05
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bluejh

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Originally posted by manson1998 at 2010-10-08 17:38:35:
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[ Last edited by bluejh on 2010-10-8 at 18:00 ]
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ykwang

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bluejh(½ð±Ò+2): 2010-10-09 18:23:19
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bluejh

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Originally posted by ykwang at 2010-10-08 18:41:00:
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ykwang

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bluejh(½ð±Ò+1): 2010-10-12 08:23:22
zhou2009(½ð±Ò+2): 2010-10-12 10:33:21
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Originally posted by bluejh at 2010-10-09 18:28:52:


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bluejh

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Originally posted by ykwang at 2010-10-09 20:24:07:


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7Â¥2010-10-12 08:25:43
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ykwang

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zhou2009(½ð±Ò+1): 2010-10-12 10:33:49
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Originally posted by bluejh at 2010-10-12 08:25:43:
·Ç³£¸Ðл£¬ÔÙÎÊһϣ¬Óɵ¥Öؼ¤·¢Ì¬µ½ÈýÖØ¼¤·¢Ì¬µÄÖ±½ÓԾǨÊǽû×èµÄ°É£¿ÊÇ·ñ¾­¹ý϶¼ä´ÜÔ½µÈʵÏÖµÄÄØ£¿

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8Â¥2010-10-12 10:23:24
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