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| jpcÉó¸åÒâ¼û£ºIn my first review, I asked the authors to perform calculations with dispersion terms. I think the authors didn¡¯t understand my request because the answer to this point is not satisfactory. Indeed, my purpose concerned addition of dispersion terms (as proposed by S.Grimme for instance) to model in a better way the large bulky ligands present in their calculations. One test calculation must be performed at least on one complex to check that the absence of dispersion treatment does not introduce bias in their calculations. ¿ÒÇë¸÷λ´óÏÀ°ïÎÒÀí½âÕâ¾ä»°µÄÒâ˼£¬Ð»Ð»£¡ |
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2Â¥2014-06-21 09:06:24
tawfischer
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xiongb123456
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(as proposed by S.Grimme for instance) Ö÷Òª¿´Õâ¾ä»°°É ËüÈÃÄã±È½Ï¿¼ÂÇÒ»ÏÂÈõÏ໥×÷ÓöÔÌåϵµÄÓ°Ïì Èç¹ûÄãÊÇÓõÄÊÇg09D°æ±¾ ÄÇôÄã¿ÉÒÔÔÚÔËËãÎļþµÄÃüÁîÐÐÖ±½Ó¼ÓÈëУÕý Èç¹ûÄãʹÓõÄÊÇg09ABC°æ±¾µÄ»° ÄÇôÄã¿ÉÒÔÈ¥GrimmeµÄÖ÷Ò³ÉÏÏÂÔØÒ»¸öDFT-D3µÄ³ÌÐòѹËõ°ü ÔÚÄãµÄµçÄÔÀïmakeһϾͿÉÒÔÖ±½ÓÓÃµÄ È»ºóÕâ¸öÖ»ÐèÒª°ÉÔËËã½á¹ûµÄ×ø±ê ËãÒ»¸öµ¥µã¾ÍºÃ so easy£¬Äã×öÁË£¬Äã¾Í±»½ÓÊÕÁË Äã²»×öÄã¾Í±»objectÁË¡£ ÎÒÉí±ßµÄÈË ¾Í¾Àú¹ýÕâÖÖÇé¿ö |
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