Coursebooks 2017-2018

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Computation of molecular properties

CH-704

Lecturer(s) :

Rotzinger François

Language:

English

Frequency

Every 2 years

Remarque

This course is cancelled

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

  • Chemistry and Chemical Engineering (edoc), 2017-2018
    • Semester
    • Exam form
      Oral
    • Credits
      2
    • Subject examined
      Computation of molecular properties
    • Lecture
      20 Hour(s)
    • Practical work
      8 Hour(s)

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