经MP2电子相关和基组叠加误差(BSSE)以及零点能(ZPE)校正,求得分子间相互作用能;
The intermolecular interaction energy is calculated with MP2 electron correlation correction, basis set superposition error (BSSE) correction and zero point energy (ZPE) correction.
对所有多聚体分子间相互作用能的计算,进行基组叠加误差(BSSE)和零点能(ZPE)校正都是必要的。
The basis set superposition error (BSSE) and zero point energies (ZPE) corrections are absolutely necessary for the interaction energies of the clusters.
对所有多聚体分子间相互作用能的计算,进行基组叠加误差(BSSE)和零点能(ZPE)校正都是必要的。
The basis set superposition error (BSSE) and zero point energies (ZPE) corrections are absolutely necessary for the interaction energies of the clusters.
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