Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
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- 17 November 2006
- journal article
- letter
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 110 (49), 13126-13130
- https://doi.org/10.1021/jp066479k
Abstract
We present a new density functional called M06-HF. The new functional has full Hartree−Fock exchange, and therefore it eliminates self-exchange interactions at long range. This leads to good performance in TDDFT calculations of both Rydberg and charge-transfer states. In addition, the functional satisfies the uniform electron gas limit, and it is better than the popular B3LYP functional, on average, for ground-electronic-state energetics.Keywords
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