Weigend Florian
Forschungszentrum Karlsruhe GmbH, Institut für Nanotechnologie, Postfach 3640, 76021 Karlsruhe, Germany.
J Comput Chem. 2008 Jan 30;29(2):167-75. doi: 10.1002/jcc.20702.
For elements H to Rn (except Lanthanides), a series of auxiliary basis sets fitting exchange and also Coulomb potentials in Hartree-Fock treatments (RI-JK-HF) is presented. A large set of small molecules representing nearly each element in all its common oxidation states was used to assess the quality of these auxiliary bases. For orbital basis sets of triple zeta valence and quadruple zeta valence quality, errors in total energies arising from the RI-JK approximation are below approximately 1 meV per atom in molecular compounds. Accuracy of RI-JK-approximated HF wave functions is sufficient for being used for post-HF treatments like Møller-Plesset perturbation theory, MP2. Compared to nonapproximated treatments, RI-JK-HF leads to large computational savings for quadruple zeta valence orbital bases and, in case of small to midsize systems, to significant savings for triple zeta valence bases.
对于元素H到Rn（镧系元素除外），本文提出了一系列在Hartree-Fock处理（RI-JK-HF）中拟合交换势和库仑势的辅助基组。使用了一大组代表几乎每种元素所有常见氧化态的小分子来评估这些辅助基组的质量。对于三重ζ价和四重ζ价质量的轨道基组，分子化合物中由RI-JK近似引起的总能量误差在每个原子约1毫电子伏特以下。RI-JK近似的HF波函数的精度足以用于诸如Møller-Plesset微扰理论MP2等后HF处理。与非近似处理相比，RI-JK-HF对于四重ζ价轨道基组可大幅节省计算量，对于中小规模系统，对于三重ζ价基组也可显著节省计算量。
