Laikov Dimitri N
Chemistry Department, Moscow State University, 119991 Moscow, Russia.
J Chem Phys. 2020 Sep 21;153(11):114121. doi: 10.1063/5.0014639.
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the product densities, modeling their contribution to the exchange and second-order correlation energy, and a simple weighted error measure is minimized. Generally contracted Gaussian auxiliary basis sets are optimized to match the wavefunction basis sets [D. N. Laikov, Theor. Chem. Acc. 138, 40 (2019)] for all 102 elements in a scalar-relativistic approximation [D. N. Laikov, J. Chem. Phys. 150, 061103 (2019)].
设计了一种优化原子密度拟合基函数的通用程序，该程序在设计时考虑了精度和数值稳定性之间的平衡。给定单电子波函数和能量后，对乘积密度赋予权重，以模拟它们对交换能和二阶相关能的贡献，并使一个简单的加权误差度量最小化。在标量相对论近似[D. N. 莱科夫，《化学物理杂志》150, 061103 (2019)]下，对所有102种元素，将一般收缩的高斯辅助基组进行优化，以匹配波函数基组[D. N. 莱科夫，《理论化学学报》138, 40 (2019)]。
