Weigend Florian
Forschungszentrum Karlsruhe GmbH, Institut für Nanotechnologie, Postfach 3640, 76021 Karlsruhe, Germany.
Phys Chem Chem Phys. 2006 Mar 7;8(9):1057-65. doi: 10.1039/b515623h. Epub 2006 Jan 3.
A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented. For each element only one auxiliary basis set is needed to approximate Coulomb energies in conjunction with orbital basis sets of split valence, triple zeta valence and quadruple zeta valence quality with errors of typically below ca. 0.15 kJ mol(-1) per atom; this was demonstrated in conjunction with the recently developed orbital basis sets of types def2-SV(P), def2-TZVP and def2-QZVPP for a large set of small molecules representing (nearly) each element in all of its common oxidation states. These auxiliary bases are slightly more than three times larger than orbital bases of split valence quality. Compared to non-approximated treatments, computation times for the Coulomb part are reduced by a factor of ca. 8 for def2-SV(P) orbital bases, ca. 25 for def2-TZVP and ca. 100 for def2-QZVPP orbital bases.
本文给出了一系列用于拟合氢至氡（镧系元素除外）元素库仑势的辅助基组。对于每个元素，结合分裂价、三重ζ价和四重ζ价质量的轨道基组来近似库仑能时，仅需一个辅助基组，每个原子的误差通常低于约0.15 kJ mol⁻¹；这已结合最近开发的def2-SV(P)、def2-TZVP和def2-QZVPP类型的轨道基组，针对一大组代表几乎所有元素各种常见氧化态的小分子进行了验证。这些辅助基组比分裂价质量的轨道基组大三倍多一点。与非近似处理相比，对于def2-SV(P)轨道基组，库仑部分的计算时间减少了约8倍，对于def2-TZVP减少了约25倍，对于def2-QZVPP轨道基组减少了约100倍。
