期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 16, 期 10, 页码 6176-6194出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c00442
关键词
-
资金
- Engineering and Physical Sciences Research Council (EPSRC) Centre for Doctoral Training in Theory and Modelling in Chemical Sciences [EPSRC EP/L015722/1]
In previous work, we suggested a single-parameter hybrid functional containing a novel correlation contribution based on the Unsold approximation, UW12. This model resembles the explicitly correlated part of MP2-F12 theory and can be written as an explicit formula in terms of the single-particle reduced density matrix. Here, we further investigate hybrid functionals containing UW12 correlation and in particular look at functionals with a large fraction of exact exchange to reduce the self-interaction error. We suggest two new hybrid functionals B-LYP-osUW12 and fB-LYP-osUW12. On the test sets we use, our best hybrid functional overall (B-LYP-osUW12) is of similar accuracy to the best double hybrids considered while eliminating the need for virtual orbitals.
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