论文标题
R2Scan-D4：分散校正的一般化学应用的元化梯度近似
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
论文作者
论文摘要
我们结合了强烈约束且适当的半局部密度功能的正则变体[J. Sun，A。Ruzsinszky和J. P. Perdew，物理。莱特牧师。 115，036402（2015）]具有最新一代半古典伦敦分散校正。所得的密度函数近似R2SCAN-D4具有广义梯度近似的速度，同时接近一般化学应用的混合功能的准确性。我们在现实生活环境和基准分子几何形状，一般主要组和有机金属热化学以及超分子复合物和分子晶体中的非共价相互作用中证明了其数值鲁棒性。主组和过渡金属键长的误差仅为0.8％，这与主要组分子的混合功能具有竞争力，并且优于过渡金属复合物。大型GMTKN55化学性质数据库上的加权平均绝对偏差（WTMAD2）在7.5 kcal/mol时非常小。这也适用于金属有机反应的MAD 3.3 kcal/mol。对有机和金属有机系统的多功能性适用性转移至凝结系统，其中分子晶体的晶格能在化学精度范围内（误差<1 kcal/mol）。
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] with the latest generation semi-classical London dispersion correction. The resulting density functional approximation r2SCAN-D4 has the speed of generalized gradient approximations while approaching the accuracy of hybrid functionals for general chemical applications. We demonstrate its numerical robustness in real-life settings and benchmark molecular geometries, general main group and organo-metallic thermochemistry, as well as non-covalent interactions in supramolecular complexes and molecular crystals. Main group and transition metal bond lengths have errors of just 0.8%, which is competitive with hybrid functionals for main group molecules and outperforms them for transition metal complexes. The weighted mean absolute deviation (WTMAD2) on the large GMTKN55 database of chemical properties is exceptionally small at 7.5 kcal/mol. This also holds for metal organic reactions with an MAD of 3.3 kcal/mol. The versatile applicability to organic and metal-organic systems transfers to condensed systems, where lattice energies of molecular crystals are within chemical accuracy (errors <1 kcal/mol).
