PATMOL

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最新版本: 
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评分: 
3

简介  
PATMOL是用C/C++和MPI编写的从头量子化学程序,用于计算正电子在分子上散射的极化势函数,以及同一分子的偶极极化率。代码使用Hartree-Fock方法(RHF和UHF),计算分子基态的偶极和四极距。