Abstract
We present a new density functional called M06-HF. The new functional has full Hartree-Fpck 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.
Original language | English (US) |
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Pages (from-to) | 13126-13130 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry A |
Volume | 110 |
Issue number | 49 |
DOIs | |
State | Published - Dec 14 2006 |