Expand description
§mopac_core
Modern high-performance Data-Oriented Semi-Empirical Quantum Chemistry Engine in Rust. Licensed under the Apache License, Version 2.0 (the “License”).
Re-exports§
pub use ci::*;pub use constants::*;pub use corrections::*;pub use fock::*;pub use gradients::*;pub use hamiltonian::*;pub use integrals::*;pub use mozyme::*;pub use opt::*;pub use parameters::*;pub use pbc::*;pub use properties::*;pub use reactions::*;pub use ri::*;pub use scf::*;pub use solvation::*;pub use types::*;pub use vibrations::*;
Modules§
- ci
- Multi-Electron Configuration Interaction (MECI) and UV-Vis Spectroscopy Module.
- constants
- Physical, Quantum Chemistry and Metrological Constants for MOPAC_RS.
- corrections
- Post-SCF Empirical Non-Covalent Corrections Module.
- fock
- Fock matrix assembly module for MOPAC_RS.
- gradients
- Analytical Nuclear Gradients and Cartesian Forces.
- hamiltonian
- Hamiltonian matrix constructors for MOPAC_RS.
- integrals
- Core quantum-mechanical integrals for semi-empirical Hamiltonians.
- mozyme
- MOZYME Linear Scaling Macromolecular Quantum Chemistry Engine.
- opt
- Molecular Geometry Optimization.
- parameters
- Semi-empirical Hamiltonian parameter models for MOPAC_RS.
- pbc
- Periodic Boundary Conditions (PBC) & Band Structure Module.
- properties
- Molecular Properties and Population Analysis Module.
- reactions
- Reaction Coordinates and Direct Molecular Dynamics.
- ri
- Resolution of the Identity / Density Fitting (RI-V) Engine.
- scf
- Self-Consistent Field (SCF) solvers and linear algebra for MOPAC_RS.
- solvation
- COSMO (COnductor-like Screening MOdel) Implicit Solvation Module.
- types
- High-performance data-oriented memory structures and types for MOPAC_RS.
- vibrations
- Vibrational Frequency & Hessian Analysis Module.