QC++

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最新版本: 
不详
评分: 
3

简介  
QC++是用C++语言编写的线性标度量子化学软件。目前支持半经验量子化学模型MNDO,AM1和PM3。它计算分子构型的能量可以通过一些自洽场(SCF)算法:固定点,优化阻尼和能级移动。它还可以通过能量最小化算法L-BFGS和BFGS进行几何优化。
QC++当前版本为2.0,加入了分而治之的办法计算电子能量及梯度,并行基于MPI。可以用多种办法分割分子,其中一种基于SCOTCH。