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kekexiliwolf½ð³æ (ÕýʽдÊÖ)
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ÎÒÓÃTDDFT¼ÆËãecdµÄʱºòÓÃÁËHTCH ºÍB3LYPÁ½¸ö·ºº¯£¬ÏÖÔÚÉó¸åÈËÎÊecdÒ»°ã¶¼ÊÇÓÃB3LYP¼ÆËãµÄ£¬ÎªÊ²Ã´ÒªHTCH¼ÆË㣬Õâ¸ö·ºº¯µÄ¿É¿¿ÐÔÔõôÑù£¿ÆäʵÎÒµ±³õ±È½ÏÁ˼¸¸ö·ºº¯£¬HTCH×î¿¿½üʵÑéÖµ£¬¾ÍÑ¡ÁËÕâ¸öº¯Êý£¬²»ÖªµÀÔõô»Ø´ðºÏÊÊ£¬Çë¸ßÊÖÖ¸½Ì Éó¸åÈËÎÊÌâ>> So far as I know, the HCTH and HCTH-SCRF functionals are not popular for the theoretical calculation of electronic circular dichroism. The authors should state the reason for such a selection and discuss the feasibility and reliability of these functionals for the ECD calculation. |
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