RELCI: A program for relativistic configuration interaction calculations ☆

Abstract The set-up and diagonalization of (large) Hamiltonian matrices are two key elements in studying the structure and properties of many-electron atoms and ions. The efficiency in dealing with these tasks eventually determines for which atomic systems useful ab initio predictions can be made today and how accurate these predictions are. To facilitate further structure calculations, in particular for open-shell atoms and ions, here we present a new configuration interaction program in the framewor... Title of program: RELCI Catalogue Id: ADQH_v1_0 Nature of problem Approximate atomic wave functions are determined by diagonalizing the Hamiltonian matrix within an appropriate many-particle basis. Here, the construction of the configuration interaction (CI) basis follows the same principles as in the structure code GRASP92 [1] which is utilized to generate the configuration state functions (CSF) and the radial orbitals for all subshells of the given active space. Versions of this program held in the CPC repository in Mendeley Data ADQH_v1_0; RELCI; 10.1016/S0010-4655(02)00463-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 （大型）哈密顿矩阵（Hamiltonian matrix）的构建与对角化，是研究多电子原子及离子结构与性质的两个核心环节。完成此类任务的处理效率，最终决定了当前可针对哪些原子体系开展有效的从头算（ab initio）预测，以及此类预测的精度水平。为助力后续的结构计算——尤其是针对开壳层原子与离子的结构计算——本文提出一款全新的组态相互作用（configuration interaction, CI）程序，其开发框架为... 程序名称：RELCI 目录编号：ADQH_v1_0 问题本质 通过在恰当的多粒子基组中对角化哈密顿矩阵，可获得近似原子波函数。本程序的组态相互作用（CI）基组构建流程，与结构计算程序GRASP92[1]遵循相同原则；GRASP92可针对指定活性空间内的全部亚壳层，生成组态态函数（configuration state functions, CSF）与径向轨道。 Mendeley数据集中CPC库内收录的本程序版本：ADQH_v1_0；RELCI；10.1016/S0010-4655(02)00463-0 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019）