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Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
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Originally posted by wwjm0571 at 2010-12-28 18:13:08:
ÄÇôÈçºÎʶ±ðÊÇA/ºÍA//¹ìµÀÄØ£¿

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Originally posted by wwjm0571 at 2010-12-28 18:06:11:
±¾ÈË×öCASSCF¼ÆËãʱ£¬·¢ÏÖÓÅ»¯Ê±³öÏÖÈçϵÄÇé¿ö£¨#p hf/6-31G Opt Pop=regular£©£¬¶¼ÊÇA£¬·Ö²»ÇåÊÇɶ¹ìµÀ¡£ÈçÏÂ
Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
     ...

AÊÇÖ¸¶ÔÖ÷Ðýת²Ù×÷Cn¶Ô³Æ£¬¼´ÌØÕ÷±êΪ1
2Â¥2010-12-28 18:10:51
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wwjm0571

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3Â¥2010-12-28 18:13:08
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ykwang

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Nothing_Is_Impossible!
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