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Updated: May 8, 2025

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基数组叠加错误是否会显著影响CCSD后的纠正?

Vladimir Fishman1, Emmanouil Semidalas1, Margarita Shepelenko1

  • 1Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovot, Israel.

Journal of computational chemistry
|December 24, 2024
PubMed
概括

对于后合的集群单,双,三 (CCSD(T)) 计算,对权衡校正的关键不如CCSD(T) 相互作用能量那么大. 对于原子化能量,这些纠正随着更大的基础集和先进的热化学协议而显著减少.

关键词:
基础集叠加错误 (BSSE) 是一个错误.非共价相互作用的非共价相互作用.后-CCSD (T) 相对应效应的影响.热化学 热化学 热化学

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