Theoretical and Computational Chemistry

A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

Sebastian Ehlert University of Bonn, Mulliken Center for Theoretical Chemistry


We present a robust and efficient method to implicitly account for solvation effects in modern semiempirical quantum mechanics and force-fields. A computationally efficient yet accurate solvation model based on the analytical linearized Poisson--Boltzmann~(ALPB) model is parameterized for the extended tight binding (xTB) and density functional tight binding (DFTB) methods as well as for the recently proposed GFN-FF general force-field. The proposed methods perform well over a broad range of systems and applications, from conformational energies over transition-metal complexes to large supramolecular association reactions of charged species. For hydration free energies of small molecules GFN1-xTB(ALPB) is reaching the accuracy of sophisticated explicitly solvated approaches, with a mean absolute deviation of only 1.4 kcal/mol compared to experiment. Logarithmic octanol--water partition coefficients (log Kow) are computed with a mean absolute deviation of about 0.65 using GFN2-xTB(ALPB) compared to experimental values indicating a consistent description of differential solvent effects. Overall, more than twenty solvents for each of the six semiempirical methods are parameterized and tested. They are readily available in the xtb and dftb+ programs for diverse computational applications.


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