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Updated: Sep 12, 2025

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扩大ETS-NOCV计划的范围:ORCA的多功能实施

Ronald Cárdenas Sabando1, Christoph Riplinger2, Frank Wennmohs3

  • 1Department of Chemistry, Biology and Biotechnology, University of Perugia, 06123 Perugia, Italy.

Journal of chemical theory and computation
|August 7, 2025
PubMed
概括

现在可以在ORCA量子化学包中使用扩展过渡状态-化学价值自然轨道 (ETS-NOCV) 计划的新实现. 这种先进的方法使得使用各种计算方法,能够有效和可解释地分析大分子中的化学键.

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