title: The MC-DFT approach including the SCS-MP2 energies to the new Minnesota-type functionals.
abstract: We have applied the multicoefficient density functional theory (MC-DFT) to four recent Minnesota functionals, including M06-2X, M08-HX, M11, and MN12-SX on the performance of thermochemical kinetics. The results indicated that the accuracy can be improved significantly using more than one basis set. We further included the SCS-MP2 energies into MC-DFT, and the resulting mean unsigned errors (MUEs) decreased by approximately 0.3 kcal/mol for the most accurate basis set combinations. The M06-2X functional with the simple [6-311+G(d,p)/6-311+G(2d,2p)] combination gave the best performance/cost ratios for the MC-DFT and MC-SCS-MP2|MC-DFT methods with MUE of 1.58 and 1.22 kcal/mol, respectively.
authors.affiliation: Department of Chemistry and Biochemistry, National Chung Cheng University, Chia-Yi, Taiwan, 621, Republic of China.
authors.forename: Po-Chun
authors.initials: PC
authors.lastname: Liu
authors.forename: Wei-Ping
authors.initials: WP
authors.lastname: Hu
keywords: Minnesota functionals; SCS-MP2; basis set combinations; doubly hybrid DFT; multicoefficient DFT; thermochemical kinetics