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recoli

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Originally posted by waterlily1715 at 2010-05-07 18:51:16:

Thank you very much! But my structure don't need optimizing,its structure have already be obtained by experiment.And I try my input file and found that the in the output is 1.0017.Do ...

I think so.
9Â¥2010-05-07 20:03:52
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waterlily1715

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ÒýÓûØÌû:
Originally posted by recoli at 2010-04-29 20:20:07:
guess=mix

Ê®·Ö¸ÐлÄ㣬ÎÒÖªµÀÁËÐèÒªÓÃguess=mix¹Ø¼ü×Ö£¬¿ÉÊÇÎÒÏëÖªµÀÔÚ¼ÆËã¶Ô³ÆÐÔÆÆËðµÄʱºò£¬ÔõÑùÔÚÈýÖØÌ¬µÄ»ù´¡ÉÏmix£¬ÔÚÊäÈëÎļþÀïÊÇÊäÈë1»¹ÊÇ3°¡£¬ÎÒ×Ô¼º¿´ÎÄÏ×ѧµÄ£¬ËùÒÔÓÐÐí¶à²»¶®µÃµØ·½£¬Çë¶à¶àÖ¸½Ì°¡!
3Â¥2010-05-04 10:25:27
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recoli

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aylayl08(½ð±Ò+1):лл½â´ð 2010-05-07 18:15:29
spin multiplicity=1 for BS state
4Â¥2010-05-04 15:10:11
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waterlily1715

Òø³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by recoli at 2010-05-04 15:10:11:
spin multiplicity=1 for BS state

ÄãºÃ£¬ÕâÊÇÎÒ¼ÆËãÆÆËð̬µÄÊäÈëÎļþ£¬ÇëÎÊÕâÑù¶ÔÂð£¬ÊDz»ÊÇÓÐʲôÒÅ©µÄÃüÁîÄØ,ÊÇÔõÑùÌåÏÖ³öÔÚÈýÖØÌ¬µÄ»ù´¡ÉÏ»ìºÏµÄÄØ£¿ÕæµÄÊ®·Ö¸ÐлÄã°¡£¡

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