Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for 
Continuum Solvation (DRACO)

Plett, Christoph; Stahn, Marcel; Bursch, Markus; Mewes, Jan-Michael; Grimme, Stefan

doi:10.1021/acs.jpclett.3c03551

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Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO)

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Bursch, Markus
Mulliken Center for Theoretical Chemistry;
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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引用

Plett, C., Stahn, M., Bursch, M., Mewes, J.-M., & Grimme, S. (2024). Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO). The Journal of Physical Chemistry Letters, 15(9), 2462-2469. doi:10.1021/acs.jpclett.3c03551.

引用: https://hdl.handle.net/21.11116/0000-000E-818A-4

要旨

We present the Dynamic Radii Adjustment for Continuum solvation (DRACO) approach, which employs precomputed atomic partial charges and coordination numbers of the solute atoms to improve the solute cavity. As such, DRACO is compatible with major solvation models, improving their performance significantly and robustly at virtually no extra cost, especially for charged solutes. Combined with the purely electrostatic CPCM and COSMO models, DRACO reduces the mean absolute deviation (MAD) of the solvation free energy by up to 4.5 kcal mol^–1 (67%) for a large data set of polar and ionic solutes. Even in combination with the highly empirical universal solvation model (SMD), DRACO substantially reduces the MAD for charged solutes by up to 1.5 kcal mol^–1 (39%), while neutral solutes are slightly improved (0.2 kcal mol^–1 or 16%). We present an interface of DRACO with two computationally efficient atomic charge models that enables fully automated, out-of-the-box calculations with the widely used program packages Orca and TurboMole.