Module xtb 

GFN0-xTB-inspired tight-binding method.

A simplified self-consistent tight-binding approach inspired by Grimme’s GFN family, covering H–Rn with valence-shell parameters.

Reference: Grimme, S.; Bannwarth, C.; Shushkov, P. “A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86).” JCTC 13 (2017): 1989.

Re-exports

pub use params::get_xtb_params;

pub use params::is_xtb_supported;

pub use params::XtbParams;

pub use solver::solve_xtb;

pub use solver::XtbResult;

Modules

params

GFN0-xTB element parameters.

solver

GFN0-xTB-inspired tight-binding solver.