sci_form/pm3/mod.rs
1//! PM3 (Parameterized Model 3) semi-empirical method.
2//!
3//! Implements the NDDO (Neglect of Diatomic Differential Overlap) approximation
4//! with Stewart's PM3 parameterization for common organic elements.
5//!
6//! Reference: Stewart, J. J. P. "Optimization of Parameters for Semiempirical Methods I.
7//! Method," J. Comput. Chem. 10 (1989): 209–220.
8
9pub mod params;
10pub mod solver;
11
12pub use params::{get_pm3_params, is_pm3_supported, Pm3Params};
13pub use solver::{solve_pm3, Pm3Result};