Stone Anthony J
University Chemical Laboratory , Lensfield Road, Cambridge CB2 1EW, U.K.
J Phys Chem A. 2017 Feb 23;121(7):1531-1534. doi: 10.1021/acs.jpca.6b12930. Epub 2017 Feb 10.
The charge-transfer component of the energy of interaction between molecules has been a controversial issue for many years. In particular, the values reported from the use of the natural bond orbital analysis of Weinhold and his co-workers are several times larger than those obtained by other methods. I argue that these values are heavily contaminated with basis-set superposition error and are meaningless in the context of intermolecular interactions.
分子间相互作用能量的电荷转移成分多年来一直是个有争议的问题。特别是，温霍尔德及其同事使用自然键轨道分析所报告的值比其他方法得到的值大几倍。我认为这些值受到基组叠加误差的严重影响，在分子间相互作用的背景下毫无意义。
