Basis sets for post-HF calculations and WEB application

在这项工作中，我们开发了从H到Lr原子的价电子的相关基组。采用分段收缩格式，以提高格式的紧凑性和计算效率。收缩系数和指数的确定，使精确的自然轨道的基态的偏差最小化。这些基函数是压缩的c高斯型函数（GTF）的分段形式的紧凑性和效率。收缩系数和指数是通过最小化从原子的大规模组态相互作用（CI）计算产生的精确自然轨道（Nos）的偏差来确定的。我们开发了非相对论相关的原子集，直到100和相对论的较重的原子集。通过三阶Douglas-Kroll（DK 3）近似将相对论贡献纳入到CI计算中，旨在将基组用于双组分准相对论计算。我们还构造了描述碱金属和碱土金属原子核电子和价电子之间相关性的相关基组。这些核心相关集合给出了由相同大小的精确NO集合计算的核心相关能量的约99%或更多。所有现有的基组，包括全电子和模型核心势SCF占据轨道，可在网站http://setani.sci.hokudai.ac.jp/sapporo/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/