在密度函数理论上加倍努力
1Department of Chemistry, Dalhousie University, 6274 Coburg Road, P.O. Box 15000, Halifax, Nova Scotia B3H 4R2, Canada.
The Journal of chemical physics
|December 26, 2023
概括
一个经过修订的双混合动力密度功能,DH23,显示了强大的性能. 它在有机金属反应上达到较低的误差,证明了其在训练数据之外的有效性.
科学领域:
- 量子化学 是一个量子化学.
- 计算化学计算化学
背景情况:
- 一个新的双杂交密度函数,DH23,由贝克等人介绍.
- 在GMTKN55数据库上训练DH23的系数,获得WTMAD2误差为1.76 kcal/mol.
研究的目的:
- 为了修改DH23密度函数.
- 评估修订后的DH23在GMTKN55训练集之外的数据上的性能,特别是有机金属反应能量和屏障高度.
主要方法:
- 对DH23的功能进行了修订.
- 修订后的DH23与有机金属反应的参考数据进行了测试.
- 使用WTMAD2错误指标量化性能.
主要成果:
- 修订后的DH23在有机金属反应能量和屏障高度方面表现出强度和准确性.
- 获得了1.73 kcal/mol的微小改进的GMTKN55 WTMAD2误差.
- 函数在超出其原始训练集的数据上表现良好.
结论:
- 修订后的DH23函数是计算化学的可靠工具.
- DH23在预测化学反应特性方面具有广泛的适用性,包括涉及有机金属化合物的化学反应特性.
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