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qjj_fighting

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ifmc1234

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franch(½ð±Ò+1): ллָµã 2011-04-08 17:28:05
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%block PAO.BasisSizes
Al   DZP
Co  DZP
N  DZP
  O  DZP
%endblock PAO.BasisSizes
2Â¥2011-04-08 14:49:34
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qjj_fighting

Ìú³æ (³õÈëÎÄ̳)


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Originally posted by ifmc1234 at 2011-04-08 14:49:34:
¿ÉÒÔÖ±½ÓÓÃĬÈϵÄDZP»ù×é°¡
%block PAO.BasisSizes
Al   DZP
Co  DZP
N  DZP
  O  DZP
%endblock PAO.BasisSizes

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3Â¥2011-04-13 10:56:31
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ifmc1234

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bingmou(½ð±Ò+1): ¸Ðл½»Á÷£¡ 2011-04-13 19:01:44
qjj_fighting(½ð±Ò+25): »Ò³£¸Ðл 2011-04-14 08:32:02
Co           3   0.0              # Species label, number of l-shells
n=4   0   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   0.000      0.000
n=3   1   2 P   1                   # n, l, Nzeta
   0.000      0.000
n=3   2   2 P   1                   # n, l, Nzeta
   0.000      0.000
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