JoshuaSBrown / JoshuaSBrown/QC_Tools
Transfer integral calculations on covalently bonded dimers
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- C++
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Description
Hello,
I am trying to employ the catnip tool to calculate charge transfer integral values on a dimer system where monomer units are covalently connected without any linker. Could you please tell me how to fragment the molecules into monomer units so that the code works without errors?
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