Semi-empirical RSH functionals for which the range-separation parameter should
be considered fixed include the B97, B97X, and B97X-D
functionals developed by Chai and Head-Gordon;
J. Chem. Phys.
(2008), 128, pp. 084106. , 180 Phys. Chem. Chem. Phys.
(2008), 10, pp. 6615. B97X-V and B97M-V from Mardirossian and Head-Gordon; 724 Phys. Chem. Chem. Phys.
(2014), 16, pp. 9904. , 726 J. Chem. Phys.
(2016), 144, pp. 214110. M11 from Peverati and Truhlar; 858 J. Phys. Chem. Lett.
(2011), 2, pp. 2810. B97X-D3, M05-D, and M06-D3 from Chai and coworkers; 674 J. Chem. Phys.
(2012), 136, pp. 154109. , 673 J. Chem. Theory Comput.
(2013), 9, pp. 263. and the screened exchange functionals N12-SX and MN12-SX from Truhlar and co-workers. 862 Phys. Chem. Chem. Phys.
(2012), 14, pp. 16187. More recently, Mardirossian and Head-Gordon developed two RSH functionals, B97X-V and B97M-V, via a combinatorial approach by screening over 100,000 possible functionals in the first case and over 10 billion possible functionals in the second case. Both of the latter functionals use the VV10 non-local correlation functional in order to improve the description of non-covalent interactions and isomerization energies. B97M-V is a 12-parameter meta-GGA with 15% short-range exact exchange and 100% long-range exact exchange and is one of the most accurate functionals available through rung 4 of Jacob’s Ladder, across a wide variety of applications. This has been verified by benchmarking the functional on nearly 5000 data points against over 200 alternative functionals available in Q-Chem. 726 J. Chem. Phys.
(2016), 144, pp. 214110.