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Printable Handouts
Navigable Slide Index
- Introduction
- Electronic structure theory
- The Schroedinger equation
- The Hamilton operator (1)
- The Hamilton operator (2)
- Molecular-Orbital theory
- The Born-Oppenheimer approximation
- The electronic wavefunction
- Linear combination of atomic orbitals
- The LCAO approximation
- LCAO - the hydrogen molecule
- The Hueckel theory
- The Hueckel theory - ethylene
- The Hueckel matrix
- The Hueckel matrix - diagonalisation
- Butadiene MOs
- Self-Consistent Field
- Electron spin
- Antisymmetry
- The mean field (SCF) approximation (1)
- The mean field (SCF) approximation (2)
- Orbitals
- One-electron wavefunctions
- The Hartree-product
- Slater-determinants (1)
- Slater-determinants (2)
- Slater-determinant for many electrons
- The Hartree-Fock approximation (1)
- The Hartree-Fock approximation (2)
- Flow chart for an SCF-calculation
- Molecular orbital methods
- The NDDO-approximation and MNDO
- Semiempirical MO-methods
- NDDO-methods
- MNDO-like techniques
- Newer methods (1)
- Newer methods (2)
- Ab initio MO-methods
- Basis sets
- Minimal basis sets
- Split valence basis sets (1)
- Split valence basis sets (2)
- Polarisation basis sets (1)
- Polarisation basis sets (2)
- Higher polarization and diffuse functions
- Hartree-Fock limit
- Ab initio levels of calculation
- Correlation calculations
- Perturbation theory
- Correlation
- Quantum mechanical methods
- Density-Functional Theory (1)
- The reference energy
- Density Functional Theory (2)
- Density Functional Theory (3)
- Density Functional Theory (4)
- Acknowledgments
Topics Covered
- Electronic structure theory
- The Schrodinger equation
- Molecular-orbital theory
- Huckel theory
- Self-consistent field theory
- Neglect of diatomic differential overlap (NDDO)
- Ab initio theory
- Basis sets
- Correlation
- Density
- Functional theory
Talk Citation
Clark, T. (2011, May 31). Molecular modelling: electronic structure methods [Video file]. In The Biomedical & Life Sciences Collection, Henry Stewart Talks. Retrieved December 5, 2024, from https://doi.org/10.69645/IUBE9009.Export Citation (RIS)
Publication History
Financial Disclosures
- Prof. Tim Clark has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.