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从氢到氡的分裂价、三重ζ价和四重ζ价质量的平衡基组:精度设计与评估

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

作者信息

Weigend Florian, Ahlrichs Reinhart

机构信息

Forschungszentrum Karlsruhe GmbH, Institut für Nanotechnologie, Postfach 3640, 76021, Karlsruhe, Germany.

出版信息

Phys Chem Chem Phys. 2005 Sep 21;7(18):3297-305. doi: 10.1039/b508541a. Epub 2005 Aug 4.

Abstract

Gaussian basis sets of quadruple zeta valence quality for Rb-Rn are presented, as well as bases of split valence and triple zeta valence quality for H-Rn. The latter were obtained by (partly) modifying bases developed previously. A large set of more than 300 molecules representing (nearly) all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table. Quantities investigated were atomization energies, dipole moments and structure parameters for Hartree-Fock, density functional theory and correlated methods, for which we had chosen Møller-Plesset perturbation theory as an example. Finally recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.

摘要

本文给出了用于铷(Rb)至氡(Rn)的四重ζ价态质量的高斯基组,以及用于氢(H)至氡(Rn)的分裂价态和三重ζ价态质量的基组。后者是通过(部分)修改先前开发的基组获得的。使用了一组超过300个分子,它们代表(几乎)除镧系元素外的所有元素的常见氧化态,以评估整个周期表中基组的质量。研究的量包括原子化能、偶极矩以及Hartree-Fock、密度泛函理论和相关方法的结构参数,我们以Møller-Plesset微扰理论为例。最后给出了建议,即对于特定的理论水平和所需的结果质量,哪种类型的基组最适用。

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