Concept

Basis set (chemistry)

Related lectures (27)

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

Basis Sets II: Types and Accuracy

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

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 Chemical Electronic Structure Methods

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

Basis Sets I

Explores the solution of the Schrödinger equation for many-electron systems using basis sets and the concept of basis functions.

Basis Sets: Types and Functional Forms

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

Basis set superposition error

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

Density Functional Theory and Tight-Binding Models

Explores modeling multilayer 2D materials, tight-binding models, and electrical conductivity in materials, emphasizing the importance of symmetries and reduced models.

Electronic Structure Methods

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

Electronic Structure: Hamiltonian and Orbitals

Covers the electronic structure in quantum physics, focusing on the Hamiltonian operator and the concept of orbitals.

Machine Learning for On-Top Pair Density

Delves into using machine learning to predict spinless on-top pair density and understand electron correlation in complex systems.

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

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

Introduction: small molecule drugs for cancer

Introduces small molecule drugs for cancer treatment, covering drug discovery, mechanisms of action, and historical development of anti-cancer agents.

Hartree-Fock Equations: Derivation and Solutions

Explains the derivation of Hartree-Fock equations and their solutions iteratively.

Linear Algebra in Dirac Notation

Covers linear algebra in Dirac notation, focusing on vector spaces and quantum bits.

Infectious Diseases: Small Molecule Drugs

Explores small molecule drugs for infectious diseases, covering global mortality rates, viral and bacterial injuries, antiviral and antibacterial agents, and the development of COX2 inhibitors.

Hartree-Fock: Roothan Equations

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

Organic Semiconductor Materials

Explores organic semiconductor materials, including LEDs, lasers, and thin film transistors, along with key chemistry concepts.