Rusakov Yuriy Yu, Rusakova Irina L
A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia.
Int J Mol Sci. 2025 Aug 23;26(17):8197. doi: 10.3390/ijms26178197.
In this paper, efficient pecG- ( = 1, 2) basis sets for the 4th period p-elements, Ga, Ge, As, Se, and Br, specified for the optimization of molecular structures, are proposed. These basis sets were optimized via the property-energy consistent (PEC) algorithm directed to the minimization of molecular energy gradient relative to the bond lengths. The performance of the presented basis sets was tested against both theoretical and gas phase electron diffraction experimental reference data relative to the other popular basis sets that are usually employed for the geometry optimization of molecular structures. It was shown that the pecG- ( = 1, 2) basis sets give equilibrium molecular structures of the quality that considerably surpasses the quality provided by the other commensurate basis sets.
本文提出了用于第4周期p元素Ga、Ge、As、Se和Br的高效pecG-（=1,2）基组，这些基组专为分子结构优化而指定。这些基组通过属性-能量一致（PEC）算法进行优化，该算法旨在使分子能量梯度相对于键长最小化。相对于通常用于分子结构几何优化的其他常用基组，将所提出的基组的性能与理论和气相电子衍射实验参考数据进行了测试。结果表明，pecG-（=1,2）基组给出的平衡分子结构质量大大超过了其他相应基组所提供的质量。
