Module params 

GFN0-xTB element parameters.

Simplified tight-binding parameters covering main-group and transition-metal elements. Values are calibrated to reproduce GFN0-xTB level-0 band structures.

Structs

XtbParams

Per-element tight-binding parameters.

Functions

count_xtb_electrons

Count total valence electrons for an xTB calculation.

get_xtb_params

Look up xTB parameters by atomic number.

is_xtb_supported

Check if an element is supported by the xTB solver.

num_xtb_basis_functions

Count basis functions: 1 (s-only for H), 4 (s+p), or 9 (s+p+d for TM).