The basis set superposition error (BSSE) and zeropoint 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。
2
All the binding energies have been corrected by the basis set superposition error (BSSE) and zeropoint energies (ZPE).
在各基组下均进行基组叠加误差(BSSE)和零点能(ZPE)校正求得结合能。
3
The intermolecular interaction energy is calculated with MP2 electron correlation correction, basis set superposition error (BSSE) correction and zeropoint energy (ZPE) correction.