Computational Chemistry: Basics and Applications

Related lectures (32)

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

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

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

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

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

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

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

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

Discusses eigenfunctions of Hermitian operators in quantum chemistry and the quantization of energy levels.

Explores the integration of quantum mechanics and molecular mechanics in computational chemistry using CP2K software.