A new set of auxiliary basis function suitable to fit the induced electron density is presented. Such set has been optimized in order to furnish accurate absorption spectra using the complex polarizability algorithm of time-dependent density functional theory (TDDFT). An automatic procedure has been set up, able, thanks to the definition of suitable descriptors, to evaluate the resemblance of the auxiliary basis-dependent calculated spectra with respect to a reference. In this way, it has been possible to reduce the size of the basis set maximizing the basis set accuracy. Thanks to the choice to employ a collection of molecules for each element, such basis has proven transferable to molecules outside the collection. The final sets are therefore much more accurate and smaller than the previously optimized ones and have been already included in the database of the last release of the AMS suite of programs. The availability of the present new set will allow to improve drastically the applicability range of the polTDDFT method with higher accuracy and less computational effort.

中文翻译：

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时间相关密度泛函理论的密度拟合辅助斯莱特型基函数的优化

提出了一套新的适用于拟合感应电子密度的辅助基函数。为了使用时间相关密度泛函理论 (TDDFT) 的复极化率算法提供准确的吸收光谱，已对此类集合进行了优化。由于定义了合适的描述符，已经建立了一个自动程序，能够评估辅助基础相关的计算光谱相对于参考的相似性。以这种方式，可以减小基组的大小，最大限度地提高基组精度。由于选择为每个元素使用一个分子集合，这种基础已被证明可以转移到集合之外的分子。因此，最终集比以前优化的集更准确，更小，并且已经包含在 AMS 程序套件的最新版本的数据库中。当前新集合的可用性将允许以更高的精度和更少的计算量显着提高 polTDDFT 方法的适用范围。