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hu.yanfei

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1Â¥: Originally posted by hu.yanfei at 2011-09-18 14:07:48:
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hu.yanfei(½ð±Ò+2): лл 2011-09-20 15:33:45
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hu.yanfei

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2Â¥: Originally posted by lihb734 at 2011-09-19 13:08:53:
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hu.yanfei(½ð±Ò+10): лл£¡ 2011-09-19 22:45:58
RbûÓÐÊäÈëØÍÊÆ,Ó¦¸ÃÊÇÕâÑù:

Rb  0
lanl2dz     //¶¨Òå¼Ûµç×ӵĻù×é
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Rb  0
lanl2dz    //¶¨ÒåÄÚ²ãµç×ӵĨÍÊÆ

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#HF/genecp opt
lanl2dz for Cu, 6-31G(d) for C and O
0 2
O 0.0 0.0 0.0
C 0.0 0.0 1.2
Cu 0.0 0.0 3.2

C O 0
6-31G(d) //ÁíÒ»ÖÖÈ«µç×Ó»ù×é
****
Cu 0
lanl2dz //¶¨Òå¼Ûµç×ӵĻù×é
****
Cu 0
lanl2dz //¶¨ÒåÄÚ²ãµç×ӵĨÍÊÆ
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5Â¥2011-09-19 17:21:00
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