MSINDO

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最新版本: 
3.2.1
评分: 
3

简介  
MSINDO是半经验分子轨道程序,用于计算分子、团簇、以及固体的特性,参数支持的原子有:H,Li - F,Na - Cl,Sc - Zn,Ga - Br。程序特别对基态的结构和能量进行了参数化。
基态是在SCF级别求解,激发态在CI级别。
程序可以输出以下特性:结构,键能,零点能,生成热,电离能,偶极矩,垂直激发能,振荡强度,原子电荷,键级,原子价和键价,基团特性和两性离子特性,以及较低精度的力常数和振动频率。
另外,程序还适合于计算热反应和光化学反应。