An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.

ABSTRACT: Motivated by the need of rapidly exploring the potential energy surface of chemical reactions that involve highly charged species, we have developed an implicit solvent model for the approximate density functional theory, SCC-DFTB. The solvation free energy is calculated using the popular model that employs Poisson-Boltzmann for electrostatics and a surface-area term for non-polar contributions. To balance the treatment of species with different charge distributions, we make the atomic radii that define the dielectric boundary and solute cavity depend on the solute charge distribution. Specifically, the atomic radii are assumed to be linearly dependent on the Mulliken charges and solved self-consistently together with the solute electronic structure. Benchmark calculations indicate that th

SUBMITTER: Hou G 

PROVIDER: S-EPMC2918909 | biostudies-literature | 2010 Aug

REPOSITORIES: biostudies-literature