dxtb.components.coulomb

dxtb.components.coulomb#

Components: Coulomb#

Tight-binding components for Coulomb interactions.

Functions

new_aes2

Create new instance of AES2.

new_es2

Create new instance of ES2.

new_es3

Create new instance of ES3.

Classes

AES2

Isotropic second-order electrostatic energy (ES2).

ES2

Isotropic second-order electrostatic energy (ES2).

ES3

On-site third-order electrostatic energy (ES3).