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Updated: Sep 9, 2025

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交換専用の混乱理論による交換結合の計算

Michael Franz1, Frank Neese2, Sabine Richert1

  • 1Institute of Physical Chemistry, University of Freiburg, Albertstraß e 21, 79104 Freiburg, Germany.

Journal of chemical theory and computation
|September 4, 2025
PubMed
まとめ

磁気交換コップリングを計算するための効率的な計算方法であるEDPT2を導入します. EDPT2は高スピン/低スピンのギャップを正確に決定し,複雑なシステムの磁気相互作用の洞察を提供します.

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