对于La-Lu元素的大核心ECP的错误一致性基础集
Marcel Lukanowski1, Florian Weigend1
1Institute for Quantum Materials and Technologies, Karlsruhe Institute of Technology, Kaiserstr. 12, 76131 Karlsruhe, Germany. florian.weigend@kit.edu.
Physical chemistry chemical physics : PCCP
|February 6, 2026
概括
我们开发了新的高斯基数组,用于兰坦化物有效核潜力,提高了化学计算的准确性. 这些对错误一致的集合增强了兰化物元素的计算化学.
科学领域:
- 计算化学的计算化学
- 量子化学 是一个量子化学.
- 原子和分子物理 原子和分子物理
背景情况:
- 有效的核心潜力 (ECP) 通过将核心电子替换为潜力来简化计算.
- 由于其复杂的电子结构,兰化物存在独特的计算挑战.
- 现有的基础集可能无法完全捕捉兰坦化ECP所需的准确性.
研究的目的:
- 扩展卡尔斯鲁赫的def2基组,用于兰坦化大核ECP (lcECP).
- 为各种f电子职业优化新的基础集 (SV,TZV,QZV).
- 为了确保与现有的def2基础集的错误一致性.
主要方法:
- 使用原子哈特里-福克计算优化细分合约高斯基数集.
- 开发基于lcECP的兰坦化物 (La-Lu) 的基础集 (lcecp-k-XV).
- 通过与基础设置极限和120个分子的全电子计算进行比较来评估错误一致性.
主要成果:
- 成功优化并扩展了兰坦化物lcECP的def2基组.
- 开发了lcecp-k-XV基础集,用于不同的f电子配置 (f^n-k).
- 在错误一致性方面证明符合def2系列.
结论:
- 新的基准集为兰化物计算提供了准确且与错误一致的描述.
- 这种扩展显著改善了用于研究化物化合物的计算化学工具.
- 优化的集合使分子性质的更可靠的预测更容易.
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