估计激发状态几何优化与状态平均化自适应采样配置交互算法与大活动空间
1Department of Chemistry, Chungbuk National University (CBNU), Cheongju 28644, Korea.
Journal of chemical theory and computation
|October 6, 2023
概括
本研究引入了一种使用自适应采样配置交互自相一致场 (ASCI-SCF) 计算激发状态的新方法. 这种方法可以对热激活的延迟光分子进行几何优化.
科学领域:
- 量子化学是一种量子化学.
- 计算化学是一种计算化学.
- 理论化学是一种理论化学.
背景情况:
- 选择的配置交互 (SCI) 接近完全的配置交互 (FCI).
- 适应性抽样CI (ASCI) 是一种确定性SCI方法.
- ASCI自相一致场 (ASCI-SCF) 接近完整的活跃空间自相一致场 (CASSCF),但仅限于地面状态.
研究的目的:
- 将ASCI-SCF扩展到计算激发状态.
- 开发用于激发状态几何优化的分析梯度.
- 评估该方法对热激活延迟光 (TADF) 分子的实用性.
主要方法:
- 在ASCI-SCF中实施国家平均值 (SA) 替代品.
- 导出和实施近似的分析梯度.
- 应用程序来计算垂直和电激发能,并优化分子几何形状.
主要成果:
- 成功实施SA-ASCI-SCF用于激发状态计算.
- 证明了计算激发能量的能力.
- 对TADF分子进行验证的几何优化.
结论:
- 开发的SA-ASCI-SCF方法与分析梯度适用于激发状态计算.
- 这种方法为研究TADF分子及其激发状态特性提供了有价值的工具.
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