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Updated: Sep 19, 2025

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基于结的自然轨道的合集群单,双,和 (全) 三倍 - - 一个计算研究

Manisha1, Prashant Uday Manohar1

  • 1Department of Chemistry, BITS-PILANI, Pilani campus, Pilani, 333031, India.

Chemistry, an Asian journal
|June 6, 2025
PubMed
概括

结自然轨道 (FNO) 方法扩展到配对集群与单元,双元和三元 (CCSDT) 计算,为计算化学提供了具有成本效益和准确的方法. 这一进步使得更大的分子系统能够进行高效的能量计算.

关键词:
在CCSDTT中,我们可以使用CCSDT.在FNO FNO FNO强力常数是强力常数的一种.单一的精确度 单一的精确度三重的单的间隙.振动频率是振动的频率.在XFNONO中,我们有XFNO.

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