sci_form/hf/
mod.rs

1//! HF-3c: Minimal Hartree-Fock with composite corrections.
2//!
3//! Implements restricted Hartree-Fock with a minimal basis set (MINIX/STO-3G)
4//! plus three empirical corrections:
5//! - D3: Grimme dispersion for van der Waals interactions
6//! - gCP: Geometric counterpoise for basis set superposition error
7//! - SRB: Short-range basis correction for basis incompleteness
8//!
9//! Also includes CIS (Configuration Interaction Singles) for UV-Vis excitations.
10//!
11//! Reference: Sure, R.; Grimme, S. "Corrected small basis set Hartree-Fock method
12//! for large systems." J. Comput. Chem. 34 (2013): 1672–1685.
13
14pub mod api;
15pub mod basis;
16pub mod cis;
17pub mod cisd;
18pub mod d3;
19pub mod fock;
20pub mod gcp;
21pub mod integrals;
22pub mod nuclear;
23pub mod overlap_kin;
24pub mod scf;
25pub mod scf_trait;
26pub mod srb;
27
28pub use api::{solve_hf3c, Hf3cResult, HfConfig};
29pub use cisd::{compute_cisd, CisdExcitation, CisdResult};
30pub use scf_trait::{
31    HfScfSolver, Pm3ScfSolver, ScfConvergenceConfig, ScfOutput, ScfSolver, XtbScfSolver,
32};
sci_form/hf/mod.rs

sci_form/hf/
mod.rs
