1-手册中“Note that since the coefficient of MO38→MO39 is as large as 0.6727, the sum of the square of remaining coefficients is less than 0.1, which is far from the ideal value 0.5 (not 1.0 since this is a close-shell calculation).” 是什么意思呢？
1. Authors might want to clarify on their statement “covalent attachment of functional groups can facilitate electron transfer….”审稿意见有一条是这么说的，莫名其妙。请教各位他是啥意思啊。一般不是说Authors might need or should 什么want的
It is intriguing that the authors report using the M06-2X functional, but then base the whole discussion on Hartree-Fock energies. 这是稿件中审稿老师提的意见，请各位老师指点下，谢谢
sob 老师，在算TADF分子的deltaEST的过程中，如果算绝热能差，是不是两个第一激发态的频率也都得进行计算，这样的话在出现虚频就得重新优化激发态，可是优化激发态时很多时候还是得到与第一次优化时相同的结构，所以按照基态分子的消虚频的方法很难搞定。这一段时间一直陷入这个问题中，sob老师能不能给个建议啊？