MUNgauss

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最新版本: 
不详
评分: 
3

简介  
求解电子薛定谔方程的程序。它始于上世纪七十年代,部分来自Gaussian 80/82程序,称为Monstergauss。当时的着眼点是Gaussian所没有的功能。后来用Fortran 90语言开发,后续版本称为MUNgauss。

功能  
自旋限制Hartree-Fock,开壳层SCF,电子对方法MC-SCF,Boys局域化,单电子特性,定量PMO分析,直接CI,Morokuma能量分解,利用补偿方法的基组重叠误差修正(BSSE),解析梯度几何优化。