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2Â¥2010-06-28 20:26:11
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lightme36

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Originally posted by coolrainbow at 2010-06-28 20:26:11:
Õâ±íÃ÷£ºÐ¡»ù×éʱÓÐÎó²îµÖÏûÏÖÏó£¬ËùÒÔ½á¹û·´¶øºÃ£¬ÕâÊÇÁ¿»¯¼ÆËãÖеij£¼ûÏÖÏó£»Ò²¿ÉÄÜÊǽá¹ûÎó²îÕýºÃºÍʵÑé½Ó½ü¶øÒÑ¡£¾ßÌå½á¹ûÄã¿ÉÄÜÐèÒªÓøü¼Ó´óµÄ·½·¨£¬»òÕ߸ɴà¾ÍÓÃ3-21g

ÖÁÓÚÈܼÁÄ£Ð͵ÄÎÊÌ⣬Äã×îºÃ¸ø³ö¾ß ...

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The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on             energy=1.00D-06.
No special actions if energy rises.
QIter: Convergence failure for iQ=   1! Last iteration charges are:
               1
      1-0.156939D-01
      2-0.162575D-01
      3-0.969792D-01
      4-0.977627D-01
      5-0.675217D-01
      6-0.108387D+00
..............................

4867-0.130186D+00
   4868-0.439563D-01
   4869-0.408914D-01
   4870-0.719997D-01
Error termination via Lnk1e in C:\G03W\l502.exe at Fri Jun 11 14:16:53 2010.
Job cpu time:  0 days  0 hours 15 minutes 48.0 seconds.
File lengths (MBytes):  RWF=    231 Int=      0 D2E=      0 Chk=      1 Scr=      1
4Â¥2010-06-29 10:48:34
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zhangmt

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lightme36(½ð±Ò+2):ллָµ¼£¬²»¹ýÎÒûÕÒµ½Äú˵µÄÄǸöÀý×Ó£¬²»ÖªµÀÄúÄܲ»ÄܸæËßÎÒÒ»ÏÂÄǸöÀý×ÓµÄÌâÄ¿ 2010-06-29 21:13:43
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Originally posted by lightme36 at 2010-06-29 10:48:34:
ÏÂÃæ¾ÍÊdzö´íʱµÄlogÎļþ£¬ÎÒÓÃB3LYP/6-31G(d,p)//B3LYP/6-31G(d,p)Ëã¼ÓÈÜThe electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.

ÈÜÒºÖв»ÈÝÒ×ÊÕÁ²ÊDZȽÏÕý³£µÄ£¬ÉÏÃæÄÇÒ»¾ä¾Í¿ÉÒÔ¿´³öÀ´£¬ÒѾ­128cyclesÁË£¬¶ÔÓÚ64λµÄgaussianÀ´Ëµ£¬Ä¬ÈϵÄ502Èç¹û128cycles²»ÊÕÁ²£¬¾Í±¨´íÖÕÖ¹¡£
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http://muchong.com/bbs/viewthread.php?tid=1668181

[ Last edited by zhangmt on 2010-6-29 at 22:44 ]
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