[文献推荐] Quantifying the Role of Orbital Contraction in Chemical Bonding

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Head-Gordon 新鲜出炉 JPCL
This work reports an approach to variationally quantify orbital contraction in chemical bonds by an extension of an energy decomposition analysis (EDA).

acs.jpclett.7b00766.pdf

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计算化学与分子模拟

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