Concept

Multi-configurational self-consistent field

Related lectures (32)

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Multiconfigurational Methods

Covers multiconfigurational methods in quantum chemistry, exploring wave function flexibility, electron correlation, FCI wave function, and challenges in N₂ dissociation.

Quantum Chemistry Fundamentals

Covers the basics of quantum chemistry and the Hartree-Fock method.

Quantum Chemistry Fundamentals

Introduces the fundamentals of quantum chemistry, including Hartree-Fock wavefunctions and density functional theory.

Hartree-Fock Method: Basis Sets and Quantum Chemistry

Explores the Hartree-Fock method, basis sets, Slater determinants, and quantum chemistry concepts like spin contamination and Hund's rule.

Hartree-Fock Method: Theory and Applications

Explores the Hartree-Fock method in quantum chemistry, emphasizing the variational principle and self-consistent solutions.

CI Continued/Many-Body Perturbation Theory

Explores Configuration Interaction methods, Slater determinants, exactness of full CI, matrix equations, Slater rules, challenges in full CI calculations, and Many-Body Perturbation Theory.

Hartree-Fock Equations: Derivation and Solutions

Explains the derivation of Hartree-Fock equations and their solutions iteratively.

Quantum Chemical Electronic Structure Methods

Explores quantum chemical electronic structure methods, including basis sets and the Hartree-Fock method.

Hartree-Fock Methods: Types and Performance

Explores different types of HF methods, their performance, electron correlation, and post-HF methods.

Post-HF Methods: MPn and CI

Explores Post-HF methods like MPn and CI to include electron correlation effects neglected by HF.

Electronic Structure Methods

Covers the derivation of Hartree-Fock equations, two-electron integrals, dynamical and static correlation, continuous basis functions, spin contamination, and the coupled cluster method.

Configuration Interaction: Excited State Configurations

Explores Configuration Interaction, Slater determinants, and matrix diagonalization in solving the many-electron Schrodinger equation.

Hartree-Fock Equations: HeH+ Implementation

Covers the implementation of Hartree-Fock equations for HeH+ molecule, including theory, terms, orbitals, and self-consistent field calculation.

Basis set superposition error

Explores Basis Set Superposition Error in quantum chemistry calculations and the Counter-Poise correction to estimate it.

Hartree-Fock Equations for N Fermions

Discusses the minimization of the Hartree-Fock functional for N fermions and the variational principle in quantum physics.

Electronic Structure: Hamiltonian and Orbitals

Covers the electronic structure in quantum physics, focusing on the Hamiltonian operator and the concept of orbitals.

Variational Principle in Quantum Mechanics

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Explores the Coupled Cluster theory, discussing Size Extensivity, Size Consistency, and post-Hartree-Fock methods.