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Updated: Jun 29, 2025

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大多数单参考合集群方法为什么无法提供二原子碳分子正确的电位的原因:UCCSDecCCSD潜力研究

Robert Toboła1

  • 1Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.

The journal of physical chemistry. A
|April 9, 2024
PubMed
概括

准确的二原子碳潜力需要包括T4集群贡献在合集群 (CC) 方法中. 这种添加物,特别是它的结合性,对于防止亚亚巴特式崩和实现正确的潜在能量曲线至关重要.

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