PSIMRCC

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作者或出品公司: 
不详
最新版本: 
0.7.2
评分: 
3

PSIMRCC是一款高效的,矢量化的多参考耦合簇程序,用C++编写。已包含在PSI3程序中。

目前,PSIMRCC可以执行以下计算类型:
1. Mukherjee多参考单双耦合簇(Mk-MRCCSD)
2. Brillouin-Wigner多参考单双耦合簇(BW-MRCCSD)
3. BW-MRCCSD的后期校正(apBW-MRCCSD)
4. 基于Mk-MRCCSD的二阶微扰理论(Mk-MRPT2)
这些方法可以使用的活性空间有CAS(1,N),CAS(2,N),CAS(N-1,N),和CAS(N-2,N)。