Relativistic and non-relativistic configuration interaction calculations for atoms having a closed core and two valence spin-orbitals

Title of program: SOCKITTOME 1 Catalogue Id: AAKA_v1_0 Nature of problem The problem is to obtain wavefunctions for bound atomic levels which permit accurate calculation of energies and transition probabilities. The low-Z Pauli approximation, which is correct to orders Z^3alpha^2 and Z^4alpha^2 in the energy (the non-relativistic energy is of order Z^2) is used to approximate the atomic Hamiltonian. The anti-Hermitian part of those operators characteristic of the Dirac theory is dropped. Versions of this program held in the CPC repository in Mendeley Data AAKA_v1_0; SOCKITTOME 1; 10.1016/0010-4655(69)90005-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

程序名称：SOCKITTOME 1；目录编号：AAKA_v1_0。问题本质：本程序的核心目标为求解束缚原子能级的波函数，以实现能级能量与跃迁概率的精确计算。本研究采用低原子序数Z下的泡利近似（Pauli approximation），该近似在能量项中的精度可达Z³α²与Z⁴α²阶（非相对论能量的量级为Z²），用于近似原子哈密顿量（Hamiltonian）；狄拉克（Dirac）理论中特有算符的反厄米（anti-Hermitian）部分将被舍弃。孟德莱数据集（Mendeley Data）的CPC程序库中收录的该程序版本信息包括：AAKA_v1_0、SOCKITTOME 1，对应DOI：10.1016/0010-4655(69)90005-8。本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2018年）。