The SBO4-DZ(d,p)-3G basis sets introduced in a previous paper have been modified to improve their performance in the calculation of the atomization energies of organic molecules (pure or substituted hydrocarbons). The first step was to explore the possibility of improving those basis sets by adding a second D shell. The scale factor for an additional “D-3G” shell was first studied by minimizing the total energies. In a second step, the scale factor was calculated by optimizing atomization energies directly (instead total energies). This way the results obtained were very similar to those of the cc-pV5Z basis sets. Finally, we optimized simplified box orbital (SBO) basis sets for different methods obtaining optimal SBO basis sets for HF, DFTs, and MP2.

中文翻译：

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用于计算原子化能量的面向属性的基组

前一篇论文中介绍的 SBO4-DZ(d,p)-3G 基组已经过修改，以提高它们在计算有机分子（纯烃或取代烃）的原子化能方面的性能。第一步是探索通过添加第二个 D 壳来改进这些基组的可能性。首先通过最小化总能量来研究额外的“D-3G”壳的比例因子。第二步，通过直接优化原子化能量（而不是总能量）来计算比例因子。这样获得的结果与 cc-pV5Z 基组的结果非常相似。最后，我们针对不同的方法优化了简化盒轨道 (SBO) 基组，以获得 HF、DFT 和 MP2 的最佳 SBO 基组。