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The Computational Chemistry Course at University of Iceland
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1. Introduction lecture
10. Post-HF theory II
11. Practical aspects
12. Large systems and Environmental Effects
13. Molecular properties and spectroscopy
2. Potential Energy Surfaces
PES: Exercise 1
PES: Exercise 2
PES: Exercise 3
PES: Exercise 4
PES: Exercise 5
PES: Exercise 6
3. Molecular orbital theory and Hartree-Fock
MO theory: Exercise 1
MO theory: Exercise 2
4. Basis sets
Basis sets: Exercise 1
5. Hartree-Fock
6. Hartree-Fock II
Hartree-Fock II: Exercise 1
7. Density Functional Theory I
8. Density Functional Theory II
9. Post-HF theory I
Individual Research Projects
Final Report
Online teaching material
Tutorials
1.Setting up programs
2.The command line
3.Preparing a molecule for calculation
4.Running calculations on Sól
5.Understanding the ORCA output
6.Energies & Thermochemistry
7. Performing a typical computational study
The Computational Chemistry Course at University of Iceland
13. Molecular properties and spectroscopy
TDDFT/CIS review by Martin Head-Gordon
Molecular properties review by Frank Neese
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