Module pm3 

PM3 (Parameterized Model 3) semi-empirical method.

Implements the NDDO (Neglect of Diatomic Differential Overlap) approximation with Stewart’s PM3 parameterization for common organic elements.

Reference: Stewart, J. J. P. “Optimization of Parameters for Semiempirical Methods I. Method,” J. Comput. Chem. 10 (1989): 209–220.

Re-exports

pub use gradients::compute_pm3_gradient;

pub use gradients::Pm3GradientResult;

pub use params::get_pm3_params;

pub use params::is_pm3_supported;

pub use params::Pm3Params;

pub use solver::solve_pm3;

pub use solver::Pm3Result;

Modules

gradients

Analytical gradients for PM3 NDDO calculations.

params

PM3 parameter tables.

solver

PM3 NDDO solver: builds Fock matrix, runs SCF, returns energies.