Grimme-Waletzke RIMR

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简介  
由Grimme和Waletzke在波恩大学开发。程序基于Turbomole进行MRCI计算,分子轨道和所有所需的积分由Turbomole程序包产生,计算方法类似于Buenker和Peyerimhoff开发的MRDCI程序,可看作是MRDCI的进一步开发。
该计算模块可以进行DFT,MR-CISD,DFT+MRCI,MR-MP2,MR-MP3和MR-MPn(SD)计算。使用手册为德文。参见文献
S. Grimme, et. al. J. Chem. Phys., 111, (1999), 5645.
S. Grimme, et. al. Phys. Chem. Chem. Phys., 2, (2000), 2075.
MR-MP2模块支持RI-MR-MP2算法。
通过组态限制,MR-MP2模块可以使用非常大的活性空间,用来处理大体系。例如计算C60,活性空间为28个活性电子28个活性轨道。参见文献:Phys. Chem. Chem. Phys., 2, (2000), 2075-2081