A program to generate configuration-state lists

Abstract The MCHF GENCL program generates coupled configuration states according to a number of rules. The latter includes single and double replacements from a reference set as well as specific replacements. All possible configuration states of an active set of orbitals may also be generated. The latter rule is particularly useful for few-electron systems. Title of program: MCHF_GENCL Catalogue Id: ABZV_v1_0 Nature of problem In configuration interaction calculations as well as variational MCHF calculations, the wave function is expanded in terms of configuration state functions. In complex atoms, the configuration state lists are best generated systematically according to rules. The present program embodies several rules which have been found useful in dealing with the problem of correlation. Versions of this program held in the CPC repository in Mendeley Data ABZV_v1_0; MCHF_GENCL; 10.1016/0010-4655(91)90135-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要：MCHF_GENCL程序可依据多项规则生成耦合组态态。这些规则涵盖参考组态集内的单、双替换以及特定替换；此外还可生成活性轨道集中的全部可能组态态，该规则在少电子系统中尤为适用。
程序名称：MCHF_GENCL
目录标识：ABZV_v1_0
问题本质：在组态相互作用计算与变分多组态Hartree-Fock（MCHF）计算中，波函数以组态态函数为基进行展开。对于复杂原子，组态态列表宜通过规则系统化生成。本程序集成了多项在处理电子关联问题时被证实实用的规则。
孟德尔数据（Mendeley Data）中的CPC程序库所存储的本程序版本：ABZV_v1_0；MCHF_GENCL；10.1016/0010-4655(91)90135-8
本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018年）