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ÇëÎʸ÷룬ÎÒÒª¶ÔÒ»´øµçÌåµÄ·Ö×ӽṹ½øÐÐÓÅ»¯£¬µ«×ÜÊdzöÎÊÌâ¡£ ÎÒÓÅ»¯µÄ½á¹¹ÊÇÅðÁ¬Èý¸öOHºÍÒ»¸ö±½»·£¬±½»·ÁíÒ»¶ËÔÙÁ¬Ò»ÍéÌþÕâÑùÒ»À´Åð¾Í´ø¸ºµçÁË¡£ÔÚ¼ÆËãÊäÈëÎļþÖУ¬´øµçÁ¿ÎÒÊäÈë-1,µçºÉ×ÔÐý¶àÖØ¶ÈÎÒÊäÈë3.ÓÃb3lyp/6-311+g(d,p)·½·¨½øÐÐÓÅ»¯£¬µ«ÊÇÓÅ»¯ºó³öÏÖÒÔÏ´íÎó£º >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB+HF-LYP) = -810.160106353 A.U. after 129 cycles Convg = 0.2295D-01 -V/T = 2.0036 S**2 = 2.0157 Annihilation of the first spin contaminant: S**2 before annihilation 2.0157, after 2.0001 Convergence failure -- run terminated. Error termination via Lnk1e in /home/gauss/g03/l502.exe at Thu Jul 22 05:52:42 2010. Job cpu time: 1 days 15 hours 20 minutes 53.6 seconds. File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 21 Scr= 1 ÏÖÔÚ²»Öª¸ÃÈçºÎÊǺã¿ ¿ÒÇë¸÷λ´óÏÀ´Í½Ì£¬Àϰå×î½üÒ»Ö±´ß×ÅÒª½á¹û£¬ÊµÔÚÓÇÐİ¡£¡ |
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zrcrong(½ð±Ò+3):лл²ÎÓë
zrcrong(½ð±Ò+3): 2010-07-22 17:05:21
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-22 17:12:30
zrcrong(½ð±Ò+3):лл²ÎÓë
zrcrong(½ð±Ò+3): 2010-07-22 17:05:21
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-22 17:12:30
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2Â¥2010-07-22 15:36:18
zrcrong
½ð³æ (СÓÐÃûÆø)
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3Â¥2010-07-22 16:45:52
tjuZidan
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zrcrong(½ð±Ò+3):лл²ÎÓë
heyo_123(½ð±Ò+2):¹ÄÀø½»Á÷£¡£¡ 2010-07-22 17:12:43
zrcrong(½ð±Ò+3):лл²ÎÓë
heyo_123(½ð±Ò+2):¹ÄÀø½»Á÷£¡£¡ 2010-07-22 17:12:43
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Iop£¨5/13=1£©µÄ×÷ÓÃÊǼ´Ê¹ÊÕÁ²Ê§°Ü³ÌÐòÈÔÈ»¼ÌÐøÔËÐÐ [ Last edited by tjuZidan on 2010-7-22 at 17:18 ] |

4Â¥2010-07-22 16:47:14
¡ï
zrcrong(½ð±Ò+3):лл²ÎÓë
zrcrong(½ð±Ò+3):лл²ÎÓë
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5Â¥2010-07-22 16:55:08
¡ï
zrcrong(½ð±Ò+3):лл²ÎÓë
zrcrong(½ð±Ò+3):лл²ÎÓë
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6Â¥2010-07-22 16:57:58
zrcrong
½ð³æ (СÓÐÃûÆø)
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7Â¥2010-07-22 17:05:05
seainthesky
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The convergence is already failed, why still keep the calculation going? Its a waste of time and money!! The failure might come from the initial geometry guess not closing to the optimized one. So option 1: start with a more reasonable geometry; 2: using smaller basis set, etc. without diffuse function; then you can use the optimized one to re-optimize with larger basis set. 3: using check file/wavefunction from other method, like UHF. [ Last edited by seainthesky on 2010-7-22 at 23:56 ] |
8Â¥2010-07-22 23:47:05
zhangmt
ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
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9Â¥2010-07-23 00:23:31














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