Ebook: Lecture Notes in Computational Chemistry. Electronic Structure Theory

Zurich: Physical Chemistry Institute University of Zurich, 2005. - 146 p.ContentsBasic Quantum Mechanics
Operators in quantum mechanics
Eigenfunctions and eigenvalues
Commutators
Construction of operators
Postulates of quantum mechanics
Postulates
Separation of the Schrodinger equation
Hydrogen Atom
Angular momentum operators
Definitions
Radial function of hydrogen atom
Basic Mathematical Review
Linear algebra
Vector spaces
Operators
Matrices
Determinants
Dirac notation
Change of basis
Eigenvalue problem
Functions of matrices
Perturbation theory
Derivation
Energy corrections
Corrections ψ_n⁽¹⁾ and E_n⁽²⁾
Summary
The variation method
The variation principle
Linear variations
Molecular Hamiltonian
Time-independent non-relativistic Schrodinger equation
Born-Oppenheimer Approximation
Part I
Part II
Part III
Order of magnitude of effects for H₂
Stationary points
Internal coordinates
Z-matrix
Two-Electron Systems and Spin
Helium atom: Ground state
Basics
Orbital model
Formal separation
Perturbation theory
Variational calculations
Overview of ground state energies
Electron spin
Electrons are indistinguishable
Pauli principle
Hartree-Fock Approximation
Slater-determinant
Energy expectation value for Slater determinants
Unitary transformation of spin orbitals
Hartree-Fock method
Solution of the Hartree-Fock equations
Orbital energies and Koopmans' theorem
Brillouin's theorem
Molecular Orbital Theory
LCAO-Ansatz
Roothaan-Hall equations
Unrestricted open-shell Hartree-Fock
Spin contamination
Pople{Nesbet equations
Correlation Energy
Basics
Matrixelements
Con_guration interaction method (CI)
Dynamical and non-dynamical electron correlation
Coupled Cluster Approaches
Size Consistency
Coupled Cluster Methods
Approximate Coupled Cluster methods
Accuracy in Coupled Cluster calculations
Muller-Plesset Perturbation Theory
Electron correlation with perturbation theory
Convergence of MP series
The dissociation problem
Density Functional Theory: Part I
Basics
Hohenberg-Kohn Theorems
Kohn-Sham Theory
Density Functional Theory: Part II
Exchange and correlation energy
Density operators
Electron-electron interaction
One-determinant wave functions
Exchange and correlation energy in the Kohn-Sham method
Density Functional Theory: Part III
Local density approximation
Gradient corrections
Exchange functional of Becke (1988)
Correlation functionals of Perdew et al.
Lee-Yang-Parr (LYP) correlation functional (1988)
Hybrid functionals
Basis sets
Model calculations
Coulomb energy
Resolution of identity method
Local expansion of density
Numerical integration
Voronoi polyhedra
Radial integration
Angular integration
Molecular Properties
Wavefunction analysis
Basisfunction based population analysis
Electrostatic potential derived charges
Density based charges
Response properties
Derivative techniques
NMR Chemical Shielding
General
Chemical shifts
Linear response for Hartree-Fock
Calculation of response orbitals