MolSOC: A spin–orbit coupling code

Abstract
A description of the theoretical background, the numerical algorithm and the input/output files structures of the computer program MolSOC is presented. This code provides an efficient tool for the spin–orbit (SO) coupling treatment in many-electron systems by a non-iterative method implementation. Preliminary versions of the MolSOC program have been already tested and successfully applied in the framework of density functional theory (DFT). SO calculations can be performed either employing a ...

Title of program: MolSOC v0.1
Catalogue Id: AERK_v1_0

Nature of problem
An accurate description of the electronic structure of heavy many electron systems requires, very often, the inclusion of the spin-orbit coupling contributions.

Versions of this program held in the CPC repository in Mendeley Data
AERK_v1_0; MolSOC v0.1; 10.1016/j.cpc.2013.10.014

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

**摘要**
本文详细阐述了计算机程序MolSOC的理论背景、数值算法及输入/输出文件结构。该程序通过非迭代方法实现，为多电子体系中的自旋-轨道耦合（spin–orbit, SO）效应处理提供了高效工具。MolSOC程序的早期版本已在密度泛函理论（density functional theory, DFT）框架下完成测试并成功应用。自旋-轨道耦合计算可通过采用……

**程序名称**：MolSOC v0.1
**目录编号**：AERK_v1_0

**问题特性**
对重多电子体系的电子结构进行精准描述时，往往需要纳入自旋-轨道耦合效应的贡献。

本程序在Mendeley数据的CPC知识库中的存档版本为：
AERK_v1_0; MolSOC v0.1; 10.1016/j.cpc.2013.10.014

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）