Basis sets for post-HF calculations and WEB application

在这项工作中，我们建立了从H到LR原子价电子的关联基组。为了紧凑和高效，采用了分段压缩方案。确定了收缩系数和指数，从而使对基态精确自然轨道的偏离最小化。为了紧凑和高效，这些基函数是分段形式的压缩c-Gauss型函数(GTF)。收缩系数和收缩指数是通过最小化从大规模原子组态相互作用(CI)计算产生的精确自然轨道(NOS)的偏差来确定的。我们给出了Xe以下原子的非相对论关联集和较重原子的相对论关联集。通过三阶Douglas-Kroll(DK3)近似将相对论贡献引入到CI计算中，意在在二分量准相对论计算中使用基组。我们还构造了相关基组来描述碱金属和碱土金属原子的核和价电子之间的关联。这些核关联集给出了由相同大小的精确NO集计算的大约99%或更多的核关联能。所有现有的基组，包括全电子和模型核势SCF占据轨道，都可以在http://setani.sci.hokudai.ac.jp/sapporo/网站上获得

In this work, we developed correlating basis sets for valence electrons of atoms from H to Lr. A segmented contraction scheme is employed for the compactness and efficiency. Contraction coefficients and exponents are determined so that the deviation from accurate natural orbitals of the ground states is minimized. These basis functions are contracted c Gaussian-type functions (GTFs) in a segmented form for the compactness and efficiency. The contraction coefficients and exponents were determined by minimizing the deviation from accurate natural orbitals (Nos) generated from large-scale configuration interaction (CI) calculations of atoms. We developed non-relativistic correlating sets for the atoms up to Xe and relativistic sets for the heavier atoms. The relativistic contribution was incorporated into the CI calculations through the third-order Douglas-Kroll (DK3) approximation intending the use of basis sets in two-component quasi-relativistic calculations. We also constructed correlating basis set for the description of correlations among the core and valence electrons of the alkali and alkaline earth metal atoms. These core correlating sets give about 99% or more of the core correlation energies calculated by the accurate NO sets of the same size.All the present basis sets, including all-electron and model core potential SCF occupied orbitals are available at the web site http://setani.sci.hokudai.ac.jp/sapporo/