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用Møller-Plesset和密度固定的亚底离子连接为不同相关系的模型二原子系统

Sara Giarrusso1, Aurora Pribram-Jones1

  • 1Department of Chemistry and Biochemistry, University of California Merced, 5200 North Lake Rd., Merced, California 95343, United States.

Journal of chemical theory and computation
|August 29, 2023
PubMed
概括

密度函数理论 (DFT) 和Møller-Plesset (MP) 增流连接 (AC) 方法进行了比较,以计算相互作用能量. DFT AC 积分是凸的,而 MP 积分可以改变曲率,影响相关性能量计算.

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