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Can pTB method in xTB software caculate electronic coupling integrals #1129

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zhengcheng233 opened this issue Nov 14, 2024 · 0 comments
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@zhengcheng233
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Recently, I read the https://doi.org/10.1063/5.0167484 and find that pTB method can accurate calculate the electronic coupling integrals at low cost. So I am wondering whether the xTB software support this function. If not, Is there any approach for me to realize this calculations.

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