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mchen10

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xuefei06(½ð±Ò+1,VIP+0):thanks£¡ 2-14 19:05
yuhuobuku(½ð±Ò+1,VIP+0):»¶Ó­ÌÖÂÛ 2-20 09:05
see if possible to put charge in the space and fix them. (e.g.: (0.0000,0.0000,-100.0000) +1 ; (0.0000,0.0000,100.0000) -1;

maybe ghost atom with Charge keyword works..
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2Â¥2009-02-14 02:52:48
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hbnuwangshuling

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3Â¥2009-02-19 22:18:35
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mchen10

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yuhuobuku(½ð±Ò+2,VIP+0):»¶Ó­ÌÖÂÛ 2-20 09:05
this is an approximation, since u can put charge far enough, it could be seen as linear field. Becke once applied this strategy when calculating hyperpolarizibility. I don't know if it applies in ur case. But it will be interesting to find out.
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4Â¥2009-02-20 04:07:17
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thank you!!!

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