Not Just Another Crystal Field Software,Journal of Computational Chemistry

当前位置： X-MOL 学术 › J. Comput. Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Not Just Another Crystal Field Software
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2025-03-08 , DOI: 10.1002/jcc.70063
Letizia Fiorucci _{1,

2,

3,

4} , Enrico Ravera _{1,

2,

3,

5}

Affiliation

This manuscript presents NJA‐CFS, a Python‐based comprehensive toolkit for crystal field/ligand field calculations. NJA‐CFS is designed to perform simulations of electronic structure properties, including the magnetic ones, for transition metals and lanthanoid complexes, giving access to several CF/LF parametrization schemes, from point‐charge model and AOM to AILFT parameters, putting great effort in the implementation of routines for CF parameters manipulation and rotation. NJA‐CFS was designed to meet the needs of both first‐time users of crystal field theory and those who require a high degree of flexibility in the choice of crystal field parameters formalisms. In this manuscript, we present the theoretical foundations of the program routines and the comparison of NJA‐CFS calculation results either to experimental data or ab initio computations, proving the advantages that access to multiple CFPs formalism can bring in. We also present intuitive applications of the NJA‐CFS routines to didactically valuable examples, like the projection of CF/LF splitting on real d‐ and f‐ orbitals and the calculations of Tanabe–Sugano diagrams for arbitrary symmetries and with the inclusion of spin‐orbit coupling.

中文翻译：

不仅仅是另一个 Crystal Field 软件

本手稿介绍了 NJA-CFS，这是一个基于 Python 的综合工具包，用于晶体场/配体场计算。NJA-CFS 旨在对过渡金属和镧系化合物络合物的电子结构特性（包括磁性结构特性）进行仿真，可以访问多种 CF/LF 参数化方案，从点电荷模型和 AOM 到 AILFT 参数，在 CF 参数作和旋转的例程的实现上投入了大量精力。NJA-CFS 旨在满足晶场理论的初次用户和在晶体场参数形式选择方面需要高度灵活性的用户的需求。在这份手稿中，我们介绍了程序例程的理论基础以及 NJA-CFS 计算结果与实验数据或从头开始计算的比较，证明了访问多个 CFPs 形式可以带来的优势。我们还将 NJA-CFS 例程的直观应用应用于具有教学价值的示例，例如 CF/LF 分裂在实 d 和 f-轨道上的投影，以及任意对称性以及包括自旋轨道耦合的 Tanabe-Sugano 图的计算。

更新日期：2025-03-08

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南