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 gfn1;
12pub mod gfn2;
13#[cfg(feature = "experimental-gpu")]
14pub mod gpu;
15pub mod gradients;
16pub mod params;
17pub mod solver;
18
19pub use gfn1::{solve_gfn1, Gfn1Result};
20pub use gfn2::{solve_gfn2, Gfn2Result};
21pub use gradients::{compute_xtb_gradient, XtbGradientResult};
22pub use params::{get_xtb_params, is_xtb_supported, XtbParams};
23pub use solver::{solve_xtb, XtbResult};
sci_form/xtb/mod.rs

sci_form/xtb/
mod.rs
