Basis sets for post-HF calculations and WEB application

在这项工作中，我们建立了从H到Lr的原子价电子的相关基集。采用分段收缩方案，既紧凑又高效。收缩系数和指数的确定使与基态精确自然轨道的偏差最小。这些基函数被压缩成一个分段形式的c高斯型函数（GTFs），以达到紧性和效率。收缩系数和指数是通过最小化原子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。我们发展了Xe以下原子的非相对论相关集和更重的原子的相对论相关集。通过三阶Douglas-Kroll （DK3）近似，将相对论性贡献纳入CI计算中，意图在双组分准相对论性计算中使用基集。我们还构建了描述碱金属原子和碱土金属原子核心电子和价电子之间相互关系的相关基集。这些核心相关集提供的核心相关能约为相同大小的精确NO集计算的核心相关能的99%或更多。目前所有的基集，包括全电子和模型核心势SCF占据轨道都可以在http://setani.sci.hokudai.ac.jp/sapporo/网站上找到

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/