Basis Sets I

Related lectures (32)

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Covers the Hartree-Fock Roothaan Equations and different types of Hartree-Fock methods, discussing their performance.

Explores the calculation of correlation energy and CSF's in electronic structure calculations.

Explores different types of basis sets, polarization functions, and accuracy challenges in computational chemistry.

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

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

Explores the Hohenberg-Kohn Theorems, electron density distributions, and the variational principle in DFT.

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

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

Explores molecular vibrations, normal modes, IR & Raman activity, and symmetry analysis.

Covers the concept of eigenfunctions of H as bases for irreducible representations and integrals.