Electronic Structure Methods

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Related lectures (32)

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Electron Correlation: Theory and Methods

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

Hartree-Fock Method: Basis Set Superposition Error and CP Correction

Explores the Hartree-Fock method, emphasizing basis set errors and CP correction.

Coupled Cluster Theory: Size Consistency

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

Multiconfigurational Methods

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

Basis Sets: Types and Functional Forms

Explores basis sets in quantum chemistry, covering STOs, GTOs, and contracted Gaussian-Type Orbitals.

Quantum Chemistry Fundamentals

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

Density Functional Theory: Troubleshooting, Pitfalls

Delves into troubleshooting errors and pitfalls in electronic structure methods, emphasizing the importance of integration grids and functional choices.

Hartree-Fock Equations: HeH+ Implementation

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

Hartree-Fock Method: Theory and Applications

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

Basis Sets II

Explores types of basis sets, polarization, diffuse functions, Pople basis sets, and convergence in computational chemistry.