Chimie Théorique

Cours

Part 1. The Hartree-Fock method
Part 2. Pople and Dunning basis sets
Part 3. Semiempirical models
Part 4. Configuration Interaction
Part 5. Moller-Plesset Perturbation Theory
Part 6. Density Functional Theory
Part 7. Time-Dependent Density Functional Theory

 

Travaux dirigés 2014

Lab. Exercise 1: SCF-LCAO calculation of the ground state of the helium atom
Lab. Exercise 1: Correction
Lab. Exercise 2: Structure électronique de la molécule de formamide
Lab. Exercise 2: Correction
Lab. Exercise 3: Structure électronique de la molécule LiH
Lab. Exercise 3: Correction
Lab. Exercise 4: Etats excités de la molécule LiH
Lab. Exercise 4: Correction
Lab. Exercise 5: pi-pi* transition in the para-nitroaniline molecule
Lab. Exercise 5: Correction
Lab. Exercise 6: CI Calculation of the ground and excited states of the hydrogen molecule
Lab. Exercise 6: Correction
Lab. Exercise 7: Perturbative calculation of the correlation energy in the hydrogen molecule
Lab. Exercise 7: Correction
Lab. Exercise 8: Bond dissociation in the hydrogen molecule
Lab. Exercise 8: Correction

 

Projets 2014

Calculation of the Geometry, Dipole Moment and Vibrational Frequencies of the Water Molecule

Travaux dirigés supplémentaires

Lab. Exercise 1: Double-Zeta SCF-LCAO calculation of the ground state of the helium atom
Lab. Exercise 1: Correction
Lab. Exercise 2: Determination of a 1s Gaussian basis set for the helium atom
Lab. Exercise 2: Correction
Lab. Exercise 4: Bond dissociation in the hydrogen molecule: HF / VB / CI
Lab. Exercise 4: Correction

 

Annales

Examen Avril 2011
Examen Avril 2011 - correction
Examen Avril 2013
Examen Avril 2014