Overview

The lecture Computational Chemistry is part of the elective Module Molecular Modelling and counts with 3 ECTS points.
It is held annually by Prof. Andreas Dreuw during the winter term.

Place and Time

The lecture is held every Monday 14:15-15:45 h, Hörsaal West.

Table of Content

Introduction: Theory in Chemistry
Potential Energy Surfaces
- Born-Oppenheimer Approximation
- Critical Points on the PES
- The minimal Energy Pathway
- Geometry Optimization
- Frequency Calculation and Vibrational Spectra
The Hartree-Fock Method

The Slater-Determinant
Derivation of the HF Equations
The Self-Consistent Field Method
Roothaan-Hall equation
Properties of the Solutions, Molecular Orbitals and Energies
Koopmans' Theorem
Atomic Orbital Basis Sets

Configuration Interaction

Definition of Electron Correlation
Full Configuration Interaction
Truncated CI schemes
Definition of Size Consistency
Relation to UV/VIS Spectroscopy
Electronic States vs. Molecular Orbitals

Perturbation Theory

General Procedure of Rayleigh-Schrödinger
The Ansatz by Møller and Plesset
Accuracy and Limitations of MP2
Weak Interactions and the Basis Set Superposition Error

Density Functional Theory

Hohenberg-Kohn Theorems I and II
The Re-Introduction of Molecular Orbitals
Derivation of the Kohn-Sham Equations
The Exchage-Correlation Functional and Jacob's Ladder
Accuracy and Limitations of DFT
Dispersion Correction

Coupled Cluster Theory

The Exponential Ansatz for the Wavefunction
Derivation of the CC Equations
CCSD and CCSD(T)
Accuracy and Limitations

Material

Lecture Notes and Literature

Lecture Notes and Literature from winter term 2020/2021

Final Exam

An oral exam will be held after the lecture as final exam.
The exam can be taken either individually or as a pair of students.
Appointments are possible by arrangement throughout the year.