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在双组件CASSCF中比较变化和扰动的旋转轨道合

Can Liao1, Chad E Hoyer1, Rahoul Banerjee Ghosh1

  • 1Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.

The journal of physical chemistry. A
|March 15, 2024
PubMed
概括

精确建模旋转轨道合 (SOC) 对于理解旋转驱动化学是至关重要的. 本研究引入了一种新的计算方法srX2C-CASSCF-SO,以解决与SOC计算相关的高成本.

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