Correlation Consistent Basis Sets and Core Polarization Potentials for Al-Ar with ccECP Pseudopotentials.
Correlation Consistent Basis Sets and Core Polarization Potentials for Al-Ar with ccECP Pseudopotentials.
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DOI：
10.1021/acs.jpca.2c04446
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发表时间：
2022-09-01
影响因子：
2.9
通讯作者：
Hill, J. Grant
中科院分区：
文献类型：
--
作者：
Hill, Adam N.;Meijer, Anthony J. H. M.;Hill, J. Grant
发展了用于第二排原子(Al-Ar)与霓核关联一致有效核势(CcECPs)的新关联一致基组。表示为cc-PV(n+d)Z-ccECP(n=D，T，Q)的基集包括已知对第二行元素重要的“紧”-d函数。还报告了增加了附加漫反射功能的集合。对于相同的元素，调整了考虑核-价关联影响的有效核极化势，并分析了两种不同形式的核极化势截断函数。通过在原子和分子性质的耦合团簇理论水平上进行基准计算，评估了基组和CPP的准确性。与ccECP最初伴随的基组相比，与全电子结果的一致性有了很大的改善；此外，cc-PV(n+d)Z-ccECP和CPPS的组合被发现是在相关处理中包括核心电子的一种计算高效和准确的替代方案。
New correlation consistent basis sets for the second-row atoms (Al–Ar) to be used with the neon-core correlation consistent effective core potentials (ccECPs) have been developed. The basis sets, denoted cc-pV(n+d)Z-ccECP (n = D, T, Q), include the “tight”-d functions that are known to be important for second-row elements. Sets augmented with additional diffuse functions are also reported. Effective core polarization potentials (CPPs) to account for the effect of core–valence correlation have been adjusted for the same elements, and two different forms of the CPP cutoff function have been analyzed. The accuracy of both the basis sets and the CPPs is assessed through benchmark calculations at the coupled-cluster level of theory for atomic and molecular properties. Agreement with all-electron results is much improved relative to the basis sets that originally accompanied the ccECPs; moreover, the combination of cc-pV(n+d)Z-ccECP and CPPs is found to be a computationally efficient and accurate alternative to including core electrons in the correlation treatment.
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