Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
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DOI：
10.1007/s002140050244
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发表时间：
1997-10-01
影响因子：
1.7
通讯作者：
Ahlrichs, R
中科院分区：
文献类型：
--
作者：
Eichkorn, K;Weigend, F;Ahlrichs, R
我们提出了辅助基组的原子H至在-不包括镧系元素-优化的分子电子库仑相互作用的有效治疗。对于Kr以外的原子，我们的方法是基于有效的核心电位来描述核心电子。用辅助基近似表示的电子密度对计算的结构几乎没有影响，对能量的影响小于10（-4）a.u.。每个原子。效率证明在应用程序中的分子与多达300个原子和2500个基础功能。
We present auxilliary basis sets for the atoms H to At - excluding the Lanthanides - optimized for an efficient treatment of molecular electronic Coulomb interactions. For atoms beyond Kr our approach is based on effective core potentials to describe core electrons. The approximate representation of the electron density in terms of the auxilliary basis has virtually no effect on computed structures and affects the energy by less than 10(-4) a.u. per atom. Efficiency is demonstrated in applications for molecules with up to 300 atoms and 2500 basis functions.