Inter-electron repulsion integrals for three-open-shell configurations in cubic symmetry

Title of program: TRIO
Catalogue Id: AAKT_v1_0

Nature of problem
Molecules of high symmetry containing incompletely filled electronic shells, such as transition metal complexes, have excited states whose energies are determined by differences in one-electron orbital energies and changes in electron repulsion energy as the electrons are rearranged on going from the ground to the excited states. This program calculates the contribution of electron repulsion to the energies of electronic-states containing three open shells. It is especially useful for charge tra ...

Versions of this program held in the CPC repository in Mendeley Data
AAKT_v1_0; TRIO; 10.1016/0010-4655(78)90021-8

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

程序标题：TRIO

目录编号：AAKT_v1_0

问题性质：高对称性分子，例如过渡金属配合物，其激发态的能量由单电子轨道能量的差异以及电子在从基态到激发态的重新排列过程中电子排斥能的变化所决定。本程序计算电子排斥能对含有三个开放壳层的电子态能量的贡献。对于电荷转移等研究尤其有用。

此程序版本存储于Mendeley数据中CPC程序库：AAKT_v1_0；TRIO；10.1016/0010-4655(78)90021-8

该程序已从贝尔法斯特女王大学（1969-2018年）所持有的CPC程序库中导入。