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The second point is to specify if unrestricted calculations have been performed for
clusters or ions with an odd number of electrons, as it should do. If it is not the case, this should be justified (for instance through a comparison of a few systems calculated in both restricted/unrestricted formalisms), because this may significantly affect some values, in particular the HOMO-LUMO gap.
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erylingjet(½ð±Ò+3,VIP+0):¸Ðл½»Á÷ 12-16 14:33
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yjcmwgk(½ð±Ò+1,VIP+0): 12-18 13:59
ÆæÊý¸öµç×Ó Ö»ÄÜÊÇ¿ª¿Ç²ãµÄ¼ÆË㣬²»¹ýrestricted/unrestricted ÊÇ¿ÉÒÔÖ¸¶¨µÄ¡£Èç¹ûÖ»ÊÇÊäÈëb3lyp£¬¶øÃ»ÓÐÖ¸¶¨ÆäËûµÄ£¬ÄǾÍĬÈÏÊÇunrestricted¡£
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yjcmwgk(½ð±Ò+1,VIP+0): 12-18 14:02
You can reply like this"Spin-restricted hybrid DFT (RB3LYP) calculations were employed for the singlet states, while spin-unrestricted hybrid DFT (UB3LYP) calculations were employed for all other electronic states."
Good luck!!
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