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zhangwc5020

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zhangwc5020(½ð±Ò+1): 2010-12-07 19:18:08
Сºì¶¹(½ð±Ò+3):¸Ðл½»Á÷ 2010-12-09 08:58:40
g09µÄÄÜÁ¿Òª±Èg03µÄÄÜÁ¿µÍ£¬ÄãÓ¦¸ÃÔÚͬһ¸ö°æ±¾¼ÆËãÌåϵ£¬ÒªÃ´¶¼ÓÃg03£¬ÒªÃ´¶¼ÓÃg09£¬ÕâÑù²ÅÓпɱÈÐÔ
2Â¥2010-12-06 15:25:19
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fatpig8832

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


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zhangwc5020(½ð±Ò+1): 2010-12-07 19:18:12
Сºì¶¹(½ð±Ò+2):¸Ðл½»Á÷ 2010-12-09 08:59:51
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3Â¥2010-12-06 17:09:03
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heyo_123

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Сºì¶¹(½ð±Ò+2):¸Ðл½»Á÷ 2010-12-09 09:00:02
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4Â¥2010-12-06 20:47:06
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hliu

Òø³æ (³õÈëÎÄ̳)


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Сºì¶¹(½ð±Ò+2):¸Ðл½»Á÷ 2010-12-09 09:00:21
Õâ¸öÒª¿´ÄãʹÓõķ½g09 Óëg03±È£¬ÓиĽøÃ»ÓУ¬Èç¹ûûÓиĽø£¬¼ÆËã½á¹ûÓ¦¸ÃÊÇÒ»ÑùµÄ
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5Â¥2010-12-06 21:48:54
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tiechong

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Сºì¶¹(½ð±Ò+2):¸Ðл½»Á÷ 2010-12-09 09:00:41
Èç¹ûÊÇb3lyp, hfÕâЩ³£Ó÷½·¨£¬¿Ï¶¨²î²»Á˶àÉÙ¡£Èç¹ûÏà²îºÜ´óµÄ»°£¬Ó¦¸ÃÊÇÄĸö°æ±¾ÓÐbug
6Â¥2010-12-07 01:45:26
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hexinchem

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


·½·¨Ò»ÖµĻ° ²î±ð²»»áºÜ´ó »òÕß»ù±¾ÉÏûÓÐ Èç¹ûÓÐʱ¼ä ʵ¼ùÒ»ÏÂ×îÓÐ˵·þÁ¦ ²»¹ýÈç¹ûûʱ¼äµÄ»° ±£³ÖÒ»ÖÂÐÔ¾ÍÐÐÁË ³ý·ÇÄã¾ÍÏë×öÕâÑù¶Ô±ÈµÄ¹¤×÷
7Â¥2010-12-07 10:46:23
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mchen10

½ð³æ (ÕýʽдÊÖ)


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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Сºì¶¹(½ð±Ò+5):¸Ðл½»Á÷ 2010-12-09 09:00:56
the reason why sometimes g03 and g09 are giving different energies is they use different initial guesses by default. Otherwise a slightly difference (e.g. 0.00001 au) in results is just due to the numerical roundoff errors.

Most times, even different guesses will still lead to them same result. If not, then one needs to be extremely careful; it is necessary to check the electronic state and configuration rather than compare the energies only.
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