Correlation consistent auxiliary basis sets in density fitting Hartree - Fock : The atoms sodium through argon revisited
Correlation consistent auxiliary basis sets in density fitting Hartree - Fock : The atoms sodium through argon revisited
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密度拟合中相关一致的辅助基组 Hartree - Fock：重新审视钠原子到氩原子
DOI：
10.1002/jcc.27069
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发表时间：
2023
影响因子：
3
通讯作者：
Nash H
中科院分区：
文献类型：
--
作者：
Nash H
我们提出了一系列用于Na到Ar元素的辅助基组，用于关联一致的cc-Pv(n+ d)Z轨道基组的密度拟合哈特里-福克计算。对SO分子的总分子能、反应能和光谱常数的基准测试表明，新的基组解决了现有辅助基组与这些轨道基组结合使用的不足。我们还报告了与cc-pVnZ匹配的钠和镁的辅助基组，以及将辅助基组与cc-pVnZ-F12基组配对进行Hartree-Fock计算的建议。
We present a series of auxiliary basis sets, for the elements Na to Ar, for use in density‐fitted Hartree–Fock calculations with the correlation consistent cc‐pV(n+ d)Z orbital basis sets. Benchmarking on total molecular energies, reaction energies and the spectroscopic constants of the SO molecule demonstrate that the new sets address the deficiencies of using existing auxiliary sets in combination with these orbital basis sets. We also report auxiliary basis sets for Na and Mg matched to cc‐pVnZ, along with recommendations for pairing auxiliary basis sets to the cc‐pVnZ‐F12 basis sets for Hartree–Fock calculations.