Aquilante Francesco, Lindh Roland, Pedersen Thomas Bondo
Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124, S-221 00 Lund, Sweden.
J Chem Phys. 2007 Sep 21;127(11):114107. doi: 10.1063/1.2777146.
We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and general technique for generating auxiliary basis sets for the density fitting approximation. The atomic CD (aCD) auxiliary basis set is calculated on the fly and is not biased toward a particular quantum chemical method. Moreover, the accuracy of the aCD basis set can be controlled with a single parameter.
我们提出将原子双电子积分矩阵的Cholesky分解（CD）作为一种稳健且通用的技术，用于为密度拟合近似生成辅助基组。原子CD（aCD）辅助基组是即时计算的，并且不偏向于特定的量子化学方法。此外，aCD基组的精度可以通过单个参数进行控制。
