Module hf 

HF-3c: Minimal Hartree-Fock with composite corrections.

Implements restricted Hartree-Fock with a minimal basis set (MINIX/STO-3G) plus three empirical corrections:

• D3: Grimme dispersion for van der Waals interactions
• gCP: Geometric counterpoise for basis set superposition error
• SRB: Short-range basis correction for basis incompleteness

Also includes CIS (Configuration Interaction Singles) for UV-Vis excitations.

Reference: Sure, R.; Grimme, S. “Corrected small basis set Hartree-Fock method for large systems.” J. Comput. Chem. 34 (2013): 1672–1685.

Re-exports

pub use api::solve_hf3c;

pub use api::Hf3cResult;

pub use api::HfConfig;

pub use cisd::compute_cisd;

pub use cisd::CisdExcitation;

pub use cisd::CisdResult;

pub use scf_trait::HfScfSolver;

pub use scf_trait::Pm3ScfSolver;

pub use scf_trait::ScfConvergenceConfig;

pub use scf_trait::ScfOutput;

pub use scf_trait::ScfSolver;

pub use scf_trait::XtbScfSolver;

Modules

api

Public API for HF-3c composite method.

basis

Gaussian basis set definitions for HF-3c.

cis

Configuration Interaction Singles (CIS) for UV-Vis excitation energies.

cisd

Configuration Interaction Singles and Doubles (CISD).

d3

Grimme DFT-D3 dispersion correction with Becke-Johnson damping.

fock

Fock matrix construction from one-electron and two-electron integrals.

gcp

Geometric counterpoise (gCP) correction for basis set superposition error.

integrals

Electron repulsion integral (ERI) evaluator.

nuclear

Nuclear attraction integral evaluator.

overlap_kin

Overlap (S) and kinetic energy (T) integral evaluator.

scf

Self-Consistent Field (SCF) solver with DIIS acceleration.

scf_trait

Unified SCF solver trait for HF, PM3, and xTB backends.

srb

Short-range basis (SRB) correction for basis set incompleteness.