An optimization method for large van der Waals system  

作　　者：Guangju Chen Yuhua Cheng 

机构地区：[1]Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China

出　　处：《Chinese Science Bulletin》2001年第18期1514-1517,共4页

基　　金：This work was supported by the National Natural Science Foundation of China (Grant No. 29992590-1); the Major State Basic Research Development Program (Grant No. G2000078100) ;and the Foundation for University Key Teachers and Scientific Research Found

摘　　要：An optimization method for the geometry of large van der Waals system was suggested by discussing parallel dimer of benzene. The key of this method is to place some basis functions at interaction region of van der Waals molecules. It is possible to optimize large supramolecular system by using this method because it can greatly decrease the number of basis sets. This method was used to optimize the geometry of dimer of pyrene and the result is satisfactory.An optimization method for the geometry of large van der Waals system was suggested by discussing parallel dimer of benzene. The key of this method is to place some basis functions at interaction region of van der Waals molecules. It is possible to optimize large supramolecular system by using this method because it can greatly decrease the number of basis sets. This method was used to optimize the geometry of dimer of pyrene and the result is satisfactory.

关 键 词：region BASIS function VAN der WAALS SYSTEM ab INITIO benzene. 

分 类 号：O621[理学—有机化学]