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Transfer integral calculations on covalently bonded dimers #63

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Pallus19 opened this issue Oct 16, 2023 · 0 comments
Open

Transfer integral calculations on covalently bonded dimers #63

Pallus19 opened this issue Oct 16, 2023 · 0 comments

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@Pallus19
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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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@Pallus19