Students will see how a molecular program and quantum chemical program works, will be able to perform basis molecular dynamics and quantum mechanics computations, and will obtain basic knowledge about the Linux operation system.

Z: P. Bouř, Základy kvantových výpočtů molekul http://hanicka.uochb.cas.cz/~bour/prednaska/skripta.pdf

Z: manual www.gaussian.com

D: A. Szabo, N. S. Ostlund: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory

D: P. W. Atkins, R. S. Friedman, Molecular Quantum Mechanics

1. Classical and quantum concepts of molecular modelling

2. Ab initio methods and the Schrödinger equation

3. Basic axioms of quantum mechanics

4. Prediction of molecule properties from wavefunction

5. Approximate computational approaches in quantum mechanics

6. Density functional methods

7. Electromagnetic molecular properties

8. Energy minimalization, conformer averaging

9. Conformation analysis

10. Simulation of vibrational, optical, and NMR spectral properties

11. Prediction of protein structure, sequence analysis and protein structure

12. Solvent models for quantum computations

13. Applications of molecular modelling to new structural design

Overview of ab initio methods useful for computation of molecular properties will be given, with practical examples on computers. The topics include:

1. Classical and quantum concepts of molecular modelling

2. Ab initio methods and the Schrödinger equation

3. Basic axioms of quantum mechanics

4. Prediction of molecule properties from wavefunction

5. Approximate computational approaches in quantum mechanics

6. Density functional methods

7. Electromagnetic molecular properties

8. Energy minimalization, conformer averaging

9. Conformation analysis

10. Simulation of vibrational, optical, and NMR spectral properties

11. Prediction of protein structure, sequence analysis and protein structure

12. Solvent models for quantum computations

13. Applications of molecular modelling to new structural design

manual www.gaussian.com

Basic mathematical and physical knowledge

Basic mathematical and physical knowledge