Ab inito calculation

  • 从头计算

Ab inito calculation的用法和样例:


  1. By means of ab inito calculations of MP2/aug-cc-pVDZ and B3LYP/aug-cc-pVDZ methods, the optimized geometries of the (HF)n (n=1~10) are obtained. The (HF)n structure is approach to HF chainconfiguration in crystal, when number of the HF molecule is large.
  2. Then, ab inito periodic calculations were performed on the three predicted crystals using the DFT-GGA-RPBE method.
    运用 DFT-GGA-RPBE 方法对三种预测所得最佳晶体进行周期性从头算。
  3. The ab inito Confirmation of "the Principle of the Smallest Bond Order"-Nitro Derivatives of Benzene and Aminobenzene[J].Chin.J.Chem.Phys., 2003,16:337.
  4. Keywords Methoxy thiophosphoryl dichloride;Isomerization;Ab inito;Reaction mechanism;
  5. An ab inito Study on the Conformation and Gold(I)-Gold(I) Interaction of the Isomeric H_2C[P (Ph)_2AuX]_2 and HC[P (Ph)_2AuX], (X =I, Cl)
    H_2C[P(Ph)_2AUX]_2和HC[P(Ph)_2AUX]_3(X=I,CI)型配合物的构象和Au (I)-Au(I)相互作用的从头算研究

Ab inito calculation的海词问答与网友补充:


Ab inito calculation的相关资料:


应用 附录 查词历史