Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations,Journal of Computational Chemistry

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Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-02-22 , DOI: 10.1002/jcc.25195
Joachim Laun ₁ , Daniel Vilela Oliveira ₁ , Thomas Bredow ₁

Affiliation

Consistent basis sets of double‐ and triple‐zeta valence with polarization quality for the fifth period have been derived for periodic quantum‐chemical solid‐state calculations with the crystalline‐orbital program CRYSTAL. They are an extension of the pob‐TZVP basis sets, and are based on the full‐relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2‐SVP and def2‐TZVP valence basis of the Ahlrichs group. We optimized orbital exponents and contraction coefficients to supply robust and stable self‐consistent field (SCF) convergence for a wide range of different compounds. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. For the applied hybrid density functional PW1PW, the average deviations of calculated lattice constants from experimental references are smaller with pob‐DZVP and pob‐TZVP than with standard basis sets. © 2018 Wiley Periodicals, Inc.

中文翻译：

用于固态计算的具有第五周期极化质量的双和三 zeta 价的一致高斯基组

使用晶体轨道程序 CRYSTAL 为周期性量子化学固态计算导出了具有第五周期极化质量的双和三 zeta 价的一致基组。它们是 pob-TZVP 基组的扩展，基于 Stuttgart/Cologne 组的全相对论有效核心势 (ECP) 和 Ahlrichs 组的 def2-SVP 和 def2-TZVP 价基。我们优化了轨道指数和收缩系数，为各种不同的化合物提供强大而稳定的自洽场 (SCF) 收敛。将计算出的晶体结构与使用 CRYSTAL 基组数据库中可用的标准基组获得的结构进行比较。对于应用的混合密度泛函 PW1PW，与标准基组相比，使用 pob-DZVP 和 pob-TZVP 计算的晶格常数与实验参考的平均偏差更小。© 2018 Wiley Periodicals, Inc.

更新日期：2018-02-22

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