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Computational Chemistry

理论模拟是一种近似的艺术，就如同索末菲模型一样，不合理的假设再高的计算精度也将失去意义。

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5 December 2024·6005 words·12 mins

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重原子位点效应对MR-TADF调控：自旋-轨道耦合与色纯度

31 July 2026·2437 words·5 mins

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Orca 找不到 libmpi.40.dylib

1 June 2026·760 words·2 mins

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编译 VASP 和 QE

10 June 2025·925 words·2 mins

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2 April 2025·2168 words·5 mins

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Gaussian | 计算双自由基

17 February 2025·869 words·2 mins

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有机发光分子计算常用的 Citation

10 February 2025·1512 words·4 mins

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计算方法记录

5 December 2024·6005 words·12 mins

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