We have developed an algorithm that enables simplified box orbital functions (SBO) to be obtained with optimized coefficients by fitting them to functions of many types. SBOs are a linear combination of radial functions useful in quantum chemistry calculations which can be spatially restricted (defined in [Formula: see text] interval, and zero for [Formula: see text]). The algorithm proposed makes it possible to obtain the optimal radius [Formula: see text] and the coefficients of the SBOs of any number of terms from the functions to be fitted, but also allows the user to define a particular radius r and calculate the coefficients of the combination of terms of the SBOs. SBOs have proved to be useful in the calculation of molecular properties, and can reduce the complexity of the integral calculations, especially in huge chemical systems such as atomic clusters. These types of functions are also adequate for studying confined systems such as molecules in solution or big chemical systems such as atomic clusters. In addition, while carrying out the examples presented in this study we have tested the suitability of SBO functions to calculate molecular reactivity, showing that the basis functions provide results as good as the basis sets typically used for this kind of calculations.

中文翻译：

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从不同径向函数获得空间局部函数的软件。

我们已经开发了一种算法，该算法可以通过将简化的箱形轨道函数（SBO）拟合为多种类型的函数来获得优化的系数。SBO是在量子化学计算中有用的径向函数的线性组合，可以在空间上进行限制（在[公式：请参见文本]间隔中定义，对于[公式：请参见文本]为零）。所提出的算法使得可以从要拟合的函数中获得最佳半径[公式：参见文本]和任意数量的SBO的系数，而且还允许用户定义特定的半径r并计算系数SBO的条款组合。事实证明，SBO在分子性质的计算中很有用，并且可以减少积分计算的复杂性，特别是在巨大的化学系统中，例如原子团簇。这些类型的功能也足以用于研究受限系统（例如溶液中的分子）或大型化学系统（例如原子团簇）。此外，在执行本研究中介绍的示例时，我们测试了SBO函数计算分子反应性的适用性，表明基本函数提供的结果与通常用于此类计算的基本集一样好。