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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
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.. |

2Â¥2009-02-14 02:52:48
hbnuwangshuling
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3Â¥2009-02-19 22:18:35
mchen10
½ð³æ (ÕýʽдÊÖ)
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yuhuobuku(½ð±Ò+2,VIP+0):»¶ÓÌÖÂÛ 2-20 09:05
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. |

4Â¥2009-02-20 04:07:17
hbnuwangshuling
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5Â¥2009-02-21 15:53:53














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