Concept

Configuration interaction

Related lectures (32)

Covers basis set errors, Hartree-Fock methods, electron correlation, configuration interaction, and composite approaches in computational chemistry.

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

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

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

Size Extensivity and Consistency in Quantum Chemistry

Explores size extensivity and consistency in quantum chemistry, post-Hartree-Fock methods, and perturbed wavefunction expansion.

Hartree-Fock Methods: Types and Performance

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

Configuration Interaction: Excited State Configurations

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

Editing Input Files in vi: Hartree-Fock Method and XYZ Format

Covers the Hartree-Fock method, Gaussian.com usage, XYZ format, and Open Babel.

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Explores electron correlation, exchange-correlation holes, and post-Hartree-Fock methods for accurate electronic structure calculations.

Quantum Chemistry Fundamentals

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

Post-HF Methods: MPn and CI

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

Hartree-Fock Energy: Two Electrons Case

Explores the Hartree-Fock energy expression for a 2-electron system and its applications.

Quantum Chemical Electronic Structure Methods

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

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 II: Slater-Condon Rules

Covers the Slater-Condon rules for configuration interaction and determinants.

Basis set superposition error

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

Multiconfigurational Methods

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

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

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Explores magnetism in nanosciences, including density of states, Hund's Rules, and orbital configurations.

Hartree-Fock Method: Theory and Applications

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