sci_form/spectroscopy/
mod.rs

1//! Advanced Spectroscopy — Core Module
2//!
3//! Contains spectroscopic methods promoted from experimental:
4//! - **sTDA UV-Vis**: Simplified Tamm-Dancoff approximation for electronic excitations
5//! - **GIAO NMR**: Gauge-including atomic orbitals for chemical shifts
6//!
7//! These complement the existing topology-based NMR (HOSE codes) and
8//! numerical IR vibrational analysis in the core.
9//!
10//! ## sTDA UV-Vis
11//!
12//! Requires a converged SCF result (from HF-3c, PM3+basis, or EHT).
13//! Provides excitation energies, wavelengths, and oscillator strengths.
14//!
15//! ## GIAO NMR
16//!
17//! Quantum-mechanical NMR chemical shifts. More accurate than topological
18//! (HOSE code) NMR but requires 3D coordinates and a SCF calculation.
19//! The user can choose fast topological NMR or slower quantum NMR.
20
21mod giao_nmr;
22pub mod hessian;
23pub mod ir_intensities;
24mod stda_uvvis;
25pub mod transition_dipoles;
26mod types;
27
28pub use giao_nmr::{
29    compute_nmr_shieldings, compute_nmr_shieldings_for_nucleus, shieldings_to_shifts,
30};
31pub use stda_uvvis::{compute_stda, StdaConfig};
32pub use types::{
33    NmrShieldingResult, ScfInput, ShieldingTensor, SpectroscopyResult, TransitionInfo,
34};
sci_form/spectroscopy/mod.rs

sci_form/spectroscopy/
mod.rs
