Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (08): 716-720.doi: 10.3866/PKU.WHXB20020809

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Study on High Accurate Quantum Chemical Calculations Carried Out in a Local Region of a System

Mo Yi;Li Le-Min   

  1. College of Chemistry and Molecular Engineering, State Key Laboratory of Rare Earth Materials Chemistry and Applications, Peking University, Beijing 100871
  • Received:2002-01-30 Revised:2002-03-11 Published:2002-08-15
  • Contact: Li Le-Min

Abstract: The method proposed by us to carry out high accurate density functional calculations in a local region of a large system was applied to the calculation of a series of different type of molecules and the data such as Mulliken charges, bond lengths, bond dissociation energies, the first ionization potentials and electro negativities were obtained. The high accurate calculations for the same set of molecules and the correspondent model molecules with a hydrogen atom replacing the part of a molecule surrounding the local region were also carried out with the conventional method for comparison. It is found that the results obtained by the local high accurate calculation are in good agreement with those obtained by the conventional high accurate calculation while the calculated results for the model molecules show larger deviation. The results presented in this paper show further that the local high accurate calculation method proposed by us is practical and valuable.

Key words: Quantum chemistry, Computational method, Density matrix, Density functional calculation, Local high accurate calculation