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Updated: Jul 17, 2025

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国家特定的冷自然轨道用于降低成本的代数图形构造计算:对电离问题的应用

Tamoghna Mukhopadhyay1, Bhavnesh Jangid1, Achintya Kumar Dutta1

  • 1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.

The Journal of chemical physics
|August 28, 2023
PubMed
概括

我们开发了一种更快,更便宜的代数图形构造 (ADC) 方法来计算电离电位 (IP). 这种新的方法使用特定状态的冷自然轨道来提高复杂分子的计算效率和准确性.

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