A general multi-configuration Hartree-Fock program

Abstract A general multi-configuration Hartree-Fock program is described. Unlike earlier versions, the present code includes a rotation analysis to determine whether the energy is invariant with respect to a rotation of an orbital basis and off-diagonal Langrange multipliers may be set to zero; if not, orbitals are rotated for a stationary energy. Also a special data structure has been introduced which eliminates numerous evaluations of the same radial integral in the calculation of the potential and ... Title of program: MCHF_88 Catalogue Id: ABZX_v1_0 Nature of problem This program is part of the MCHF atomic structure package [1] for bound state systems. It determines non-relativistic, numerical radial functions and expansion coefficients in the multiconfiguration approximation. Versions of this program held in the CPC repository in Mendeley Data ABZX_v1_0; MCHF_88; 10.1016/0010-4655(91)90137-A This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)摘要 本文描述一款通用多组态哈特里-福克（Hartree-Fock）程序。与早期版本不同，本程序代码引入了旋转分析模块，用于判断能量是否在轨道基组旋转下保持不变，若满足则可将非对角拉格朗日（Lagrange）乘子置零；若不满足，则对轨道进行旋转以获得能量驻点。此外，本程序还引入了一种特殊的数据结构，可避免在势场计算与……中对同一径向积分进行重复求值。 程序名称：MCHF_88 目录编号：ABZX_v1_0 问题本质：本程序是针对束缚态系统的MCHF原子结构程序包[1]的组成部分，用于在多组态近似下求解非相对论数值径向函数与展开系数。 Mendeley数据中CPC库收录的本程序版本：ABZX_v1_0；MCHF_88；DOI:10.1016/0010-4655(91)90137-A 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2018）