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niuwenyu86

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[½»Á÷] ¡¾ÇóÖú¡¿gaussian¼ÆËã³ö´í

¸ß˹ÓÅ»¯½á¹¹³ö´í£¬´íÎóΪ>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB+HF-LYP) =  -1114.88323065     A.U. after  129 cycles
             Convg  =    0.2736D-05             -V/T =  2.0937
             S**2   =   0.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in /public/software/gauss/g03/linda-exe/l502.exel at Wed Dec 15 13:44:05 2010.
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superAchung

Í­³æ (³õÈëÎÄ̳)


niuwenyu86(½ð±Ò+1): 2010-12-16 09:18:21
½Y˜‹ÏÈ×ö΢Õ{°É....  »òÊǼӴó SCF ޒȦ
2Â¥2010-12-15 20:55:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lpsdu

½ð³æ (ÖøÃûдÊÖ)


niuwenyu86(½ð±Ò+1): 2010-12-16 13:16:27
Convergence criterion not metûÓÐÊÕÁ²£¬ºÜ¿ÉÄÜÊǽṹµÄÎÊÌ⣬Êʵ±µ÷ÕûÊÔÊÔ
3Â¥2010-12-16 12:18:18
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mchen10

½ð³æ (ÕýʽдÊÖ)


pls use the POWERFUL scf=xqc..
4Â¥2010-12-16 14:40:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

boylc789

ľ³æ (ÖøÃûдÊÖ)


΢µ÷½á¹¹ÊÔÏÂ
5Â¥2010-12-29 18:47:53
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auybv

½ð³æ (СÓÐÃûÆø)


niuwenyu86(½ð±Ò+1): 2010-12-30 08:44:11
×¢Òâµ½"129 cycles"ûÓУ¿Gaussian³ÌÐòĬÈϵÄ×ÔÇ¢³¡µü´ú´ÎÊýÊÇ128´Î£¬¶øÄãµÄÕâ¸öÌåϵÔÚ128´ÎµÄʱºò»¹Ã»ÓдﵽÊÕÁ²±ê×¼£¬ËùÒÔ³ÌÐò×Ô¶¯³ö´íÍ˳ö¡£¿ÉÒÔÏÈÓÃscfcycÔö¼Óµü´ú´ÎÊý£¬±ÈÈç500¡£Èç¹û»¹²»ÊÕÁ²£¬¼ÌÐøÔö´óȦÊý³É¹¦µÄ¿ÉÄÜÐÔ²»´ó¡£Õâ¸öʱºò×îºÃ»¹Êǵ÷Õû½á¹¹£¬µ±È»ÄǾÍÐèÒª¾­ÑéÁË¡£
6Â¥2010-12-29 20:16:39
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