Introduction to Quantum Chemical Methods
In this lecture Frank Neese from the Max Planck Institute for Chemical Energy Conversion discusses the foundations of theoretical chemistry for a non-specialist audience. Starting from basic first principles, the lecture discusses the many particle Schrödinger equation and the meaning of electronic states and their energies before moving on to discuss various approximation schemes.
Frank Neese, „Vibrational Spectroscopy“
In this lecture at the 2014 summer school Frank Neese from the Max Planck Institute for Chemical Energy Converison talks about the foundations of vibrational spectroscopy. This includes vibrational normal modes, vibrational transitions and their intensities, epxerimental methods like Raman, IR and resonance Raman spectroscopy. In addition, he provides examples from bioinorganic chemistry.
Frank Neese, „Ligand Field Theory“
In this lecture, the oundations of ligand field theory are discussed. It is stressed that ligand field theory is a model that describes a selected part of reality. After introducing term symbols, the lecture discussed ligand field theory in the strong field scheme in which many electron
Application of Accurate Wavefunctions Based Quantum Chemical Methods to Solids and Surfaces
Frank Wennmohs, „Introduction to ORCA program system“
18.01.2016: Introduction to ORCA. Installation, first calculation, and how to analyze the results. Useful calculation advice.