mctc_data Module

Contains element data used for defining interactions. Reexports access to element-specific data. Element data module providing atomic properties.

This module provides access to element-specific data indexed by atomic number. All radii are returned in atomic units (Bohr).

Available functions:

• get_covalent_rad: Covalent radii in Bohr
• get_vdw_rad: van der Waals radii in Bohr
• get_atomic_rad: Atomic radii in Bohr
• get_pauling_en: Pauling electronegativities

Example usage:

 use mctc_data
 use mctc_env, only : wp
 real(wp) :: radius

 ! Get covalent radius for carbon (Z=6)
 radius = get_covalent_rad(6)