Moreover, influence of basis set effect upon TDHF calculation is also discussed.

此外，还讨论了基组效应对含时耦合微扰计算的影响。

All the binding energies have been corrected by the basis set superposition error (BSSE) and zero point 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。

Ab initio DFT/B3LYP calculations at 6—31G basis set level were carried out for the possible product radicals of guanine attacked by·OH.

采用密度泛函（DFT）理论中B3LYP方法在6— 31G基组水平上对鸟嘌呤（G）受羟基自由基进攻形成的各种可能产物自由基进行几何全优化。

For dissociation energy, zero point vibration energy (ZPVE) is calculated and basis set superposition error (BSSE) is corrected by counterpoise method.

解离能计算进行了零点振动能(ZPVE)校正，并运用完全均衡校正法对基函数重叠误差(BSSE)进行校正。

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。