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Rosk

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[ÇóÖú] spin contaminantÉó¸åÒâ¼û»Ø¸´

×î½üÉó¸åÒâ¼û·µ»Ø£¬Éó¸åÈËѯÎʼÆËãÌåϵµÄspin contaminant£¬ÎÒ²éѯÏ£¬4¸öÌåϵ
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spin contaminant·Ö±ðÈçÏ£º
ËùÓмÆËã¾ù²ÉÓÃgaussian-B3lYP¼ÆË㣺
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Annihilation of the first spin contaminant:
S**2 before annihilation     2.0773,   after     2.0032

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Annihilation of the first spin contaminant:
S**2 before annihilation     2.1017,   after     2.0052

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Annihilation of the first spin contaminant:
S**2 before annihilation     2.0188,   after     2.0002

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S**2   =   0.0000

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fatpig8832

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

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Rosk(½ð±Ò+5): ллָµã 2011-08-22 12:06:29
ÄãµÄÕâЩÊý¾ÝºÜÕý³£...Ò»°ãÎó²î10%¾Í¿ÉÒÔ½ÓÊÜ£¬ÒªÇóÑϵãÒ²¾Í5%...

ÎÒ˵µÄÎó²îÊÇÖ¸¸ú 2.0000 ±È...
2Â¥2011-08-22 11:29:35
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Rosk

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by fatpig8832 at 2011-08-22 11:29:35:
ÄãµÄÕâЩÊý¾ÝºÜÕý³£...Ò»°ãÎó²î10%¾Í¿ÉÒÔ½ÓÊÜ£¬ÒªÇóÑϵãÒ²¾Í5%...

ÎÒ˵µÄÎó²îÊÇÖ¸¸ú 2.0000 ±È...

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ÊÇ¿´ÄǸöbeforeµÄÊý¾ÝÊǰɣ¿
3Â¥2011-08-22 12:07:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fatpig8832

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

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Rosk(½ð±Ò+5): thank you 2011-08-22 14:47:27
ÒýÓûØÌû:
3Â¥: Originally posted by Rosk at 2011-08-22 12:07:05:
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