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有效的碎片分子轨道方法:为大型系统实现高可扩展性和精度

Tosaporn Sattasathuchana1, Peng Xu1, Colleen Bertoni2

  • 1Department of Chemistry, Iowa State University and Ames National Laboratory, Ames, Iowa 50011, United States.

Journal of chemical theory and computation
|March 7, 2024
PubMed
概括

有效的碎片分子轨道 (EFMO) 方法现在通过改进合扰乱的哈特里-福克 (CPHF) 和时间依赖的哈特里-福克 (TDHF) 方程解答器,有效地预测大型分子系统. 这种增强的EFMO方法可以实现复杂系统的高精度,包括纳米粒子和化学反应.

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