AOMix

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最新版本: 
6.88
评分: 
3

简介  
AOMix是用于电子布居分析的程序。它允许对每个分子轨道进行Mulliken布居分析或SCPA布居分析,进行分子片断重叠布居分析,绘制态密度图(TDOS, PDOS, OPDOS)。

功能   
计算分子轨道成分和键的共价
(用重叠布居)分析成键和反键分子轨道对电子结构的共献
绘制态密度图(TDOS, PDOS, OPDOS)
计算电子跃迁的电子转移特性
AOMix可以处理以下量子化学程序的输出:ADF,CNDO/INDO,GAMESS-US,Gaussian,HyperChem,Jaguar,Spartan,Zindo
可以使用以下布居分析:Mulliken布居分析(MPA),改进的Mulliken布居分析(MMPA,需要用AOMix-S),C^2布居分析(SCPA),Lowdin布居分析(LPA)和其它基于Sa x P x S1-a公式的布居分析方法(需要用AOMix-L),电荷分解分析(CDA,需要用AOMix-CDA)