期刊
ISRAEL JOURNAL OF CHEMISTRY
卷 60, 期 8-9, 页码 787-804出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ijch.201900114
关键词
Double hybrid DFT; Jacob's Ladder; Benchmarks; Dispersion; Empiricity
资金
- Israel Science Foundation [1358/15]
- Minerva Foundation, Munich, Germany
- Helen and Martin Kimmel Center for Molecular Design
- estate of Emile Mimran
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the Jacob's Ladder of John P. Perdew. For large and chemically diverse benchmarks such as GMTKN55, empirical double hybrid functionals with dispersion corrections can achieve accuracies approaching wavefunction methods at a cost not greatly dissimilar to hybrid DFT approaches, provided RI-MP2 and/or another MP2 acceleration techniques are available in the electronic structure code. Only a half-dozen or fewer empirical parameters are required. For vibrational frequencies, accuracies intermediate between CCSD and CCSD(T) can be achieved, and performance for other properties is encouraging as well. Organometallic reactions can likewise be treated well, provided static correlation is not too strong. Further prospects are discussed, including range-separated and RPA-based approaches.
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