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Lecture
Basis Sets: Types and Functional Forms
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Related lectures (32)
Basis Sets II: Types and Accuracy
Explores different types of basis sets, polarization functions, and accuracy challenges in computational chemistry.
Basis Sets I
Explores the solution of the Schrödinger equation for many-electron systems using basis sets and the concept of basis functions.
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.
Quantum Chemistry: Molecular Orbital Theory
Covers the fundamentals of quantum chemistry, focusing on molecular orbital theory and conservation of orbital equivalence.
Quantum Chemical Electronic Structure Methods
Explores quantum chemical electronic structure methods, including basis sets and the Hartree-Fock method.
Quantum Chemistry: Fundamentals and Applications
Covers the fundamentals of quantum chemistry, including Coulomb and exchange integrals, atomic and molecular orbitals.
Computational Chemistry: Basics and Applications
Series covers diverse computational chemistry approaches and their applications in organic chemistry.
Hartree-Fock Equations: HeH+ Implementation
Covers the implementation of Hartree-Fock equations for HeH+ molecule, including theory, terms, orbitals, and self-consistent field calculation.
Quantum Chemistry Fundamentals
Covers the fundamentals of quantum chemistry, including valence bond theory and molecular orbitals.
Basis Sets II
Explores types of basis sets, polarization, diffuse functions, Pople basis sets, and convergence in computational chemistry.
Molecular Structure: Intramolecular Electron Delocalization
Discusses molecular structure and intramolecular electron delocalization, focusing on quantum mechanics and the transition from atomic to molecular orbitals.
Electronic Structure: Hamiltonian and Orbitals
Covers the electronic structure in quantum physics, focusing on the Hamiltonian operator and the concept of orbitals.
Metal Hydride Complex Symmetry
Explores the symmetry analysis of a deuterated metal hydride complex and its molecular orbitals.
Chemical Bonding: Orbitals and Resonance
Covers the fundamentals of chemical bonding, focusing on orbitals and resonance in organic chemistry.
Organic Chemistry: Molecular Orbitals and Hybridization
Explores molecular orbitals, hybridization, sigma and pi bonds, and resonance in organic chemistry.
Atomic Orbitals: Structure and Interactions
Explores atomic orbitals, molecular interactions, and overlap integrals.
Ligand Field Theory: Crystal Field Splitting
Delves into ligand field theory, crystal field splitting, and molecular orbitals in transition metal complexes.
Quantum Mechanics Primer
Covers a primer on quantum mechanics, including wave-particle duality, observables, state space, and molecular orbitals.
Molecular Orbitals: Bonding and Hybridization
Explores the transition from atomic to molecular orbitals, covering quantum systems, approximations, valence electrons, and covalent bonds.
Basis set superposition error
Explores Basis Set Superposition Error in quantum chemistry calculations and the Counter-Poise correction to estimate it.
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