Lecture
Computational Chemistry: Basics and Applications
Related lectures (35)
Q&A Session: Written Exam Details and Electronic Structure Methods
Covers written exam details and electronic structure methods for computational chemistry.
Quantum Chemistry: Spin Operators
Explores spin operators in quantum chemistry, focusing on their properties and commutation rules with orbital angular momentum operators.
QM/MM Hybrid Methods
Explores the integration of quantum mechanics and molecular mechanics in computational chemistry using CP2K software.
Basis Sets II: Types and Accuracy
Explores different types of basis sets, polarization functions, and accuracy challenges in computational chemistry.
Quantum Chemistry Fundamentals
Introduces the fundamentals of quantum chemistry, including Hartree-Fock wavefunctions and density functional theory.
Basis set superposition error
Explores Basis Set Superposition Error in quantum chemistry calculations and the Counter-Poise correction to estimate it.
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.
Differential Forms on Manifolds
Introduces differential forms on manifolds, covering tangent bundles and intersection pairings.
Electronic Structure Methods
Covers basis set errors, Hartree-Fock methods, electron correlation, configuration interaction, and composite approaches in computational chemistry.
Quantum Chemistry Fundamentals
Covers the basics of quantum chemistry and the Hartree-Fock method.