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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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: