相对论适应的高斯基准设置无小和中等大小的变异性透的透
Eriosvaldo Florentino Gusmão1, Roberto Luiz Andrade Haiduke1
1Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, SP, Brazil.
Journal of computational chemistry
|August 23, 2023
概括
现在可以获得新的相对论适应的高斯基数组,用于元素到. 这些集合最小化了错误,并且与均球和高斯核模型兼容.
科学领域:
- 量子化学 是一个量子化学.
- 计算物理 计算物理
背景情况:
- 准确的相对论计算对于重元素至关重要.
- 开发高效可靠的高斯基集对于计算化学至关重要.
研究的目的:
- 为了呈现相对论适应的高斯基数组,对元素到.
- 为了确保这些基准集不存在变异性抛落.
- 为了促进它们与常见的有限核模型的使用.
主要方法:
- 使用一个多项式版本的坐标生成器迪拉克-福克法.
- 发展中小企业的基础集.
- 使用均球和高斯核模型进行测试.
主要成果:
- 基数组没有变量前倒.
- 具有均球核的最大误差: 27.3 mHartree (小) 10.6 mHartree (中).
- 与高斯核最大的错误:23.2 mHartree (小型),7.1 mHartree (中等).
结论:
- 开发的基础集为相对论计算提供了良好的准确性.
- 这些套件很容易与标准核模型一起使用.
- 未来的工作将包括分子应用的极化函数.
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