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zml2009

木虫 (正式写手)

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注册: 2010-04-10
专业: 理论和计算化学

[求助] 轨道对称性

请问在gaussian计算时轨道出现问号但正常结束是怎么回事？这样优化的结果可用吗？谢谢高手指点！
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
               (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
               (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B)
               (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A)
               (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
               (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A)
               (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B)
               (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A)
               (B) (A) (?A)
   Virtual (?A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A)
               (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B)
               (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B)
               (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B)
               (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A)
Orbital symmetries:
Alpha Orbitals:
   Occupied  (?A) (?A) (?A) (?A) (B) (B) (B) (B) (B) (B) (B)
               (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B)
               (B) (B) (B) (B) (B) (B) (B) (?A) (?A) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B)
   Virtual (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)
               (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B)

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