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gwdavid(½ð±Ò+4,VIP+0):лл 6-23 21:54
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1. opt µÄ maxcyc ÊÇÖ¸½á¹¹ÓÅ»¯Ê±³ÌÐò×Ô¶¯µ÷ÕûÌåϵµÄÈ«²¿ºË×ø±êµÄ´ÎÊý,µ÷ÕûµÄÄ¿µÄÊÇÕÒµ½ÄÜÁ¿×îµÍµÄ¾Ö²¿¼«Ð¡µã.
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Originally posted by quantumor at 2009-6-23 13:55:
1. opt µÄ maxcyc ÊÇÖ¸½á¹¹ÓÅ»¯Ê±³ÌÐò×Ô¶¯µ÷ÕûÌåϵµÄÈ«²¿ºË×ø±êµÄ´ÎÊý,µ÷ÕûµÄÄ¿µÄÊÇÕÒµ½ÄÜÁ¿×îµÍµÄ¾Ö²¿¼«Ð¡µã.
2. scf µÄ maxcyc Ö¸µÄÊǶÔÓÚÒ»¸öºË×ø±êÒÑÈ·¶¨Á˵ÄÌåϵÔÚ²¨¶÷-°Â±¾º£Ä«½üËÆµÄǰÌáÏÂ,½â×ÔÇ¢³¡·½³Ìʱ ...

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Originally posted by yhl213 at 2009-6-22 08:35:
optÏÂÃæµÄ˵Ã÷Ñ¡ÏîÖÐÓÐÒ»¸öMaxcycle£¨Ö¸¶¨ÓÅ»¯¼ÆËãµÄ×î´óµü´ú´ÎÊýΪN£¬Ä¬ÈÏÊÇËùÓÃÈßÓàÄÚ×ø±êÊýÄ¿µÄÁ½±¶£¬×î¶àΪ20£©¡£¶øScfÏÂÃæµÄ˵Ã÷Ñ¡ÏîÖÐÒ²ÓÐÒ»¸öMaxcycle£¨¸Ä±äSCFÑ­»·µÄ×î´óÊýÁ¿ÎªN£¬Ä¬ÈÏNΪ64£©¡£
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Chemical Physics Letters Volume 439, Issues 1-3, 4 May 2007, Pages 35-39
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