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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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 languageEnglish (US)
Pages (from-to)13126-13130
Number of pages5
JournalJournal of Physical Chemistry A
Volume110
Issue number49
DOIs
StatePublished - Dec 14 2006

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