Abstract
We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size. The applicability of the multireference F12 theories is the same as that of their non-F12 counterpart, and therefore it is a computational tool with predictive accuracy for complicated electronic structures with strong correlation. A comparison with the earlier developments by others is also discussed.
Original language | English (US) |
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Pages (from-to) | 607-630 |
Number of pages | 24 |
Journal | Molecular Physics |
Volume | 111 |
Issue number | 5 |
DOIs | |
State | Published - Mar 1 2013 |
Keywords
- CASPT2
- F12
- MRCI
- explicit correlation
- internal contraction
- multireference configuration interaction
- multireference methods
- multireference perturbation theory
ASJC Scopus subject areas
- Biophysics
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry