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 gfn1::solve_gfn1;

pub use gfn1::Gfn1Result;

pub use gfn2::solve_gfn2;

pub use gfn2::Gfn2Result;

pub use gradients::compute_xtb_gradient;

pub use gradients::XtbGradientResult;

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

broyden

Modified Broyden mixing for SCC convergence acceleration.

d4

Self-consistent DFT-D4 dispersion for GFN2-xTB.

d4_data

DFT-D4 reference data for self-consistent dispersion in GFN2-xTB. Generated from dftd4 reference.inc and data modules. Elements Z=1..86 (H through Rn), max 7 references per element.

gfn1

GFN1-xTB method: improved tight-binding with shell-resolved charges.

gfn2

GFN2-xTB solver with the official parametrization.

gfn2_params

GFN2-xTB parameters from the official parametrization.

gradients

Analytical gradients for GFN0-xTB tight-binding calculations.

params

GFN0-xTB element parameters.

solver

GFN0-xTB-inspired tight-binding solver.

sto_overlap

STO-nG overlap integrals for tight-binding solvers.