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Progress in Chemistry 2012, Vol. 24 Issue (06): 1058-1064 Previous Articles   Next Articles

• Special Issue of Quantum Chemistry •

A Fragmentation Approach to Quantum Calculation of Large Molecular Systems

Mei Ye1, He Xiao1, Ji Changge1, Zhang Dawei2, John Z.H. Zhang1,3   

  1. 1. State Key Laboratory of Precision Spectroscopy, Department of Physics, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 20006;
    2. Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371, Singapore;
    3. Department of Chemistry, New York University, New York 10003, USA
  • Received: Revised: Online: Published:
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Fragmentation method has opened a new door for the development of quantum mechanical methods and their applications to large molecules. In the past decade, we have evidenced much progress in this field, and this development is believed to be continued in the future. This article provides a brief overview on the recent development of fragmentation-based methods for electron structure calculation of large molecular systems, with highlight on contribution by researchers from China in this field.
Key words: molecular fragment, electron density, fragment energies, molecular caps, conjugate caps, electrostatic embedding

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