Optimized auxiliary basis sets for density fitted post-Hartree-Fock calculations of lanthanide containing molecules
Optimized auxiliary basis sets for density fitted post-Hartree-Fock calculations of lanthanide containing molecules
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DOI：
10.1080/00268976.2018.1433336
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发表时间：
2018-01-01
影响因子：
1.7
通讯作者：
Harding, Michael E.
中科院分区：
文献类型：
--
作者：
Chmela, Jiri;Harding, Michael E.
本文报道了在Karlsruhe误差平衡分段收缩灵巧系列（TZVP，TZVPP和QZVPP）的四个基组上，镧系元素（Ce ~ Lu）的优化辅助基组。这些基组使得能够在bbst Hartree Fock方法中使用resblutibn-bf-the-identityY（RI）近似，例如，二阶微扰理论（MP2）和耦合簇（CC）理论。辅助基组进行了测试，在一个扩大的一组约一百个分子的测试标准是MP2计算中的RI误差的大小。我们的测试还表明，相同的辅助基组可以与不同的有效核势一起使用。有了这些辅助基组计算MP2和CC质量现在可以有效地进行，对中等大小的分子含有镧系元素。[图形]。
Optimised auxiliary basis sets for lanthanide atoms (Ce to Lu) for four basis sets of the Karlsruhe error balanced segmented contracted deft- series (SUP, TZVP, TZVPP and QZVPP) are reported. These auxiliarY basis sets enable the use of the resblutibn-bf-the-identitY (RI) approximation in bbst Hartree Fock methods as for example, second-order perturbation theory (MP2) and coupled cluster (CC) theorY. The auxiliary basis sets are tested on an enlarged set of about a hundred molecules where the test criterion is the size of the RI error in MP2 calculations. Our tests also show that the same auxiliary basis sets can be used together with different effective core potentials. With these auxiliary basis set calculations of MP2 and CC quality can now be performed efficiently, on medium-sized molecules containing lanthanide.[GRAPHICS].