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youyno: ½ð±Ò+3, ¡ï¡ï¡ïºÜÓаïÖú, Õâ¾ÍÊÇÎÒËùµ£Ðĵģ¡Á½ÕߵIJî±ðÓ¦¸Ã²»´ó°É£¡ 2014-05-27 17:40:25
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4Â¥2014-05-27 16:28:57
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liuyuxiu931

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2Â¥2014-05-27 11:31:47
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youyno: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú, ÎÒÒ²ÊÇÕâôÏëµÄ£¬ÏëÈ·ÈÏÊÇ·ñÓÐÈ˺ÍÎÒÒ»ÑùÕâÑù×ö 2014-05-27 12:41:11
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youyno: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú, thank you 2014-05-27 17:39:31
1st: read geometry from .chk file is the best choice,
sometimes, the single point energy calculated based on the geometry of last optimized step is quite different from the 1st one.
5Â¥2014-05-27 16:42:46
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