LECTURE NOTES: INTRODUCTION TO ELECTRONIC STRUCTURE METHODS I
Scripts
Script fall semester: (pdf)
Additional illustrations: Copies of slides
Lecture 1: General information and Introduction (pdf)
Old Lecture Notes Infochimie Summer Semester 2007
List
of Practical Projects 2007 (pdf)
Lecture 0: Table of Contents (pdf)
Lecture 0: General information (pdf)
Script Chapters 1-3 (pdf)
Script Chapter 4 (Hartree-Fock) (pdf)
Script Chapter 5 (Configuration Interaction) (pdf)
Script Chapter 6 (Many Body Perturbation Theory) (pdf)
Script Chapter 7 (Coupled Cluster Theory) (pdf)
Script Chapter 8 (Density Functional Theory) (pdf)
Script Chapters 9 and 10 (Ab initio MD and Hybrid Quantum Mechanics/Molecular Mechanics) (pdf)
Script Appendix I (The Many Electron Wavefunction) (pdf)
Script Appendix II (Basis Set Expansion) (pdf)
Script Appendix III (Solution Exercise 1) (pdf)
Additional illustrations: copies of slides
Slides 1 (Chapters 1 and 2: Introduction and Basic Principles)
(pdf)
Slides 2 (Chapter 3: Basis Sets)
(pdf)
Slides 3 (Chapter 4: Hartree-Fock)
(pdf)
Slides 4 (Chapter 5: CI)
(pdf)
Slides 5 (Chapters 6&7: Many Body Perturbation Theory and Coupled Cluster Theory)
(pdf)
Slides 6 (Chapter 8: DFT)
(pdf)
Slides 7 (Chapter 9 and 10: Ab initio MD and QM/MM)
(pdf)
Slides 8 (Summary)
(pdf)
Old Lecture Notes 2006
Modern Computational
Chemistry:
Computer Show (ppt)
Lecture 0: Overview and Time Table (pdf)
Lecture 1: Basic Concepts (pdf)
Numerical Algorithms (pdf)
Lecture 2: Basis Sets (pdf)
Lecture 3: Density Functional Theory (pdf)
Lecture 4: DFT Extensions and Hartree-Fock (pdf)
Lecture 5: Post Hartree-Fock methods and Summary (pdf)
Old Lecture Notes 2005
Lecture 1. Introduction
Lecture 2. Overview
of the course
Lecture 3.
ic_3.ppt
Lecture 4. ic_4.ppt
Lecture 5. ic_5.ppt
Lecture 6. ic_6.pdf
Supplementary information.
app.pdf
Projects
for InfoChimie and BioInfo
Prion Pojects
