sci_form/xtb/mod.rs
1//! GFN0-xTB-inspired tight-binding method.
2//!
3//! A simplified self-consistent tight-binding approach inspired by
4//! Grimme's GFN family, covering H–Rn with valence-shell parameters.
5//!
6//! Reference: Grimme, S.; Bannwarth, C.; Shushkov, P. "A Robust and Accurate
7//! Tight-Binding Quantum Chemical Method for Structures, Vibrational
8//! Frequencies, and Noncovalent Interactions of Large Molecular Systems
9//! Parametrized for All spd-Block Elements (Z = 1–86)." *JCTC* 13 (2017): 1989.
10
11pub mod params;
12pub mod solver;
13
14pub use params::{get_xtb_params, is_xtb_supported, XtbParams};
15pub use solver::{solve_xtb, XtbResult};