Coursebooks 2017-2018

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Computation of molecular properties

CH-704

Lecturer(s) :

Rotzinger François

Language:

English

Frequency

Every 2 years

Remarque

Next time: Spring semester 2018

Summary

Introduction to methods for the numerical solution of Schrödinger's equation. Application of these techniques to the computation of geometries, vibrational frequencies and electronic transitions.

Content

Molecular properties - Self-consistent field (SCF) calculations - Basis functions - Basis set superposition error (BSSE) - Electron correlation - Interative natural orbital method (INO) - Geometry - Vibrational frequencies - Electronic transi-tions/excited states - Performance and comparision of computational methods - Solvation

Note

Next session Spring semester 2018

Keywords

ab initio molecular orbital methods, density functional theory

Learning Prerequisites

Important concepts to start the course

Basic items in quantum chemistry and group theory

In the programs

Reference week

 
      Lecture
      Exercise, TP
      Project, other

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  • Autumn semester
  • Winter sessions
  • Spring semester
  • Summer sessions
  • Lecture in French
  • Lecture in English
  • Lecture in German