chemx-props 0.2.0

Molecular properties and frequencies for chemx: dipole, populations, bond orders, numerical Hessian, harmonic frequencies, RRHO thermochemistry.
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//! `chemx-props` — molecular properties and vibrational analysis.
//!
//! # 8a — One-electron properties
//! - [`dipole::dipole_moment`] — electronic + nuclear dipole (a.u. and Debye).
//! - [`population::population_analysis`] — Mulliken and Löwdin atomic charges,
//!   Mayer bond orders.
//!
//! # 8b — Harmonic frequencies
//! - [`hessian::numerical_hessian`] — central-difference Hessian from any gradient.
//! - [`frequencies::harmonic_frequencies`] — mass-weighting, Eckart projection,
//!   diagonalization → cm⁻¹.
//!
//! # 8c — RRHO thermochemistry
//! - [`thermo::rrho_thermochemistry`] — ZPE, H, S, G at 298.15 K (ideal gas).

pub mod dipole;
pub mod frequencies;
pub mod hessian;
pub mod population;
pub mod thermo;