DFT electron self-interaction error
Vitalii | 08 Jan, 2007, 11:43 | General | (2843 Reads)

My recent studies of para-benzyne radical anion has shown that relative energy difference between C2v and D2h structures calculated at DFT level of theory are proportional to the electron self-interaction error included in DFT potential. The more HF exchange DFT potential has the smaller is the electron self-interaction error. Thus the most common B3LYP potential places D2h structure lower in energy mostly because of the electron self-interaction error.

DFT electron self interaction error


Trackback URL: http://www.chemicalblogs.com/trackback.php?id=100