片语

basis set effects基组效应

basis test set基本测试集

basis paths set基本路径集

basis set effect基矢效应

a large basis set大基组

basis path set基本路径集

Pseudopotential basis set赝势基组

Minimal Basis Set极小基组

basis project set基準方案集

英汉例句

• The complexes were considered as supermolecules and calculated with DFT method at B3LYP/6-311G(d, p) level, and the basis set superposition error (BSSE) was corrected by the counterpoise method.

  把复合物看作一个超分子，在B3LYP/6- 3 11G（d ，p）的水平上进行密度泛函法计算，并运用完全均衡校正法进行基组超位误差校正（BSSE） 。

• The intermolecular interaction energy is calculated with MP2 electron correlation correction, basis set superposition error (BSSE) correction and zero point energy (ZPE) correction.

  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；

• 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。

• 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。

• Motor and pump connection in two ways, one motor and pump mounted on the bracket as a single entity, the second is the basis set by adding a separate motor axis connected with the shaft.

  电机与泵的联接有两种方式，一是电机装在与泵体连为一体的支架上，二是电机单独设基础通过加长轴与泵轴联接。

• 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。

• 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。