Lecture:
ab initio
Methods
Hartree-Fock Calculations
Introduction
Hartree-Fock-Roothan Equations
Post Hartree-Fock Introduction
Post Hartree-Fock Calculations
Introduction to Basis Sets
Semi Empirical Methods
Density Functional Theory
Introduction to Density Functional Theory
Introduction to Geometry Optimization
Introduction to Geometry Optimization
Dirac-Fock Calculations
Introduction
Single Configuration Dirac-Fock Approximation
The Hartree-Fock Self-Consistent Field Method
Matrix Elements Between Determinantal Wave Fuctions
Central Field Assumption
Dirac-Fock Expectation Energy Evaluation
The Variational Procedure
Multi Configuration Dirac-Fock
Introduction
Variational Procedure To Determine The Multi-configurational Dirac-Fock Orbital Equations
Simplification of MCDF Orbital Equations
MCHF / MCDF orbital equation review
Multi-Channel Transition Determination
Introduction
MCTD Orbital Equation For Channel
Inhomogeneity Side of Linear Algebraic Equations for Mixing Coefficients of Excited Bound Configurations
Transistion Amplitudes in Single Configuration and Multi-configuration Cases
Appendices
Derivation of the Hartree-Fock Equations
Units
Schrodinger Picture Eigenproblem
Cartesian Gaussians and Properties
Author:
Ken Flurchick