论文标题
通过局部对天然轨道F12降低尺寸缩放的双杂交DFT，并快速集合收敛
Reduced-scaling double hybrid DFT with rapid basis set convergence through localized pair natural orbital F12
论文作者
论文摘要
按照较早的工作[Mehta，n。; Martin，J。M. L。; J. Chem。理论计算。 2022，18，acs.jctc.2c00426]，它显示了如何通过在GLPT2步骤中使用F12显式相关性来消除双重杂交密度功能理论的慢基集合（第二阶Görling-Levy-Levy扰动理论），我们在此处证明了大型和化学上的gmtkn5555 bench 55 bench 5555 bench and and copt。 B2GP-PLYP-D3BJ用作原理的证明，可以使用PNO-L（成对的天然轨道，本地化）近似，以精确度的成本降低此步骤的CPU时间缩放（渐近线性化）。
Following earlier work [Mehta, N.; Martin, J. M. L.; J. Chem. Theory Comput. 2022, 18, acs.jctc.2c00426] that showed how the slow basis set convergence of double hybrid density functional theory can be obviated by the use of F12 explicit correlation in the GLPT2 step (second order Görling-Levy perturbation theory), we demonstrate here, for the very large and chemically diverse GMTKN55 benchmark suite, and using the B2GP-PLYP-D3BJ functional as a proof of principle, that the CPU time scaling of this step can be reduced (asymptotically linearized) using the PNO-L (pair natural orbitals, localized) approximation, at negligible cost in accuracy.
