AUXILIARY BASIS-SETS TO APPROXIMATE COULOMB POTENTIALS
AUXILIARY BASIS-SETS TO APPROXIMATE COULOMB POTENTIALS
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DOI：
10.1016/0009-2614(95)00621-a
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发表时间：
1995-06-30
影响因子：
2.8
通讯作者：
AHLRICHS, R
中科院分区：
文献类型：
--
作者：
EICHKORN, K;TREUTLER, O;AHLRICHS, R
我们证明了库仑算子的近似处理所产生的准确性和计算效率，该近似处理基于以原子为中心的辅助基组中分子电子密度的扩展。这对于将库仑项和交换相关项的处理分开的密度泛函方法特别重要。辅助基组尽可能针对孤立原子进行优化，然后进行增强以用于分子电子结构计算。对于涉及高达 Br 的原子的分子，这通常仅对每个原子的能量产生 10(-4) au 的影响，并且计算出的结构常数的键距小于 0.1 pm，键角小于 0.1 度。
We demonstrate accuracy and computational efficiency resulting from an approximate treatment of Coulomb operators which is based on the expansion of molecular electron densities in atom-centered auxiliary basis sets. This is of special importance in density functional methods which separate the treatment of Coulomb and exchange-correlation terms. Auxiliary basis sets are optimized as much as possible for isolated atoms and then augmented for use in molecular electronic structure calculations. For molecules involving atoms up to Br this typically affects energies by only 10(-4) au per atom, and computed structure constants by less than 0.1 pm in bond distances and 0.1 degrees in bond angles.