Computational Quantum Chemistry

Overview

ABOUT THE COURSE:Computational chemistry is one of the major branches of modern chemistry. This course is designed for those interested in learning how to simulate the chemical properties of atoms, molecules, and clusters using the popular and free quantum chemistry software package ORCA. It will cover both the theoretical and practical aspects of computational chemistry. Students will learn how to prepare input files, submit calculations, and interpret the results. The course will be beneficial for both theoretical and experimental chemists and biologists.INTENDED AUDIENCE: Senior Bachelor, Master and Ph.D. studentsPREREQUISITES: Basic course on quantum mechanicsINDUSTRY SUPPORT: Any company that has R&D department in chemistry, biology, and drug discovery

Syllabus

Week 1:
Lecture 1 : Why computational chemistry?
Lecture 2 : Recapitulation of the basics of quantum mechanics and introduction to ORCA program package
Lecture 3 : Installing ORCA and running your first calculations

Week 2:
Lecture 4: Hartree-Fock Approximation and Basis Set
Lecture 5: Open-Shell Systems and Spin
Lecture 6: Installing Avogadro, Visualization of orbital and population

Week 3:
Lecture 7: Electron Correlation, MP2 and Coupled Cluster
Lecture 8: Lower scaling approximation
Lecture 9: Localized orbital based method

Week 4:
Lecture 10: Geometry Optimization
Lecture 11: Finding transition states
Lecture 12: Conformational search and surface scan

Week 5:
Lecture 13. Density Functional Theory
Lecture 14: Various DFT functional and converging difficult calculations
Lecture 15: Conceptual DFT and Reactivity

Week 6:
Lecture 16: Semi-empirical methods
Lecture 17: Environmental Effect, implicit and explicit solvation
Lecture 18: Relativistic effect and spin-orbit coupling

Week 7:
Lecture 19: Basis set incompleteness error and counterpoise correction
Lecture 20: Vibrational spectroscopy, IR, and Raman spectra
Lecture 21: Visualization of vibrational modes

Week 8:
Lecture 22: Excited State and UV-Vis Spectroscopy
Lecture 23: Visualizing excited state, difference density, and natural transition orbital
Lecture 24: X-ray spectroscopy

Week 9:
Lecture 25: Electronic Circular Dichroism Spectroscopy
Lecture 26: NMR spectroscopy
Lecture 27: Predicting EPR

Week 10:
Lecture 28: Molecular Mechanism
Lecture 29: Molecular Dynamics Simulation
Lecture 30: Multiscale-Simulation QM/MM

Week 11:
Lecture 31: Multi-reference method CASSCF:
Lecture 32: Choosing an appropriate active space
Lecture 33: Perturbational and CI correction

Week 12:
Lecture 34: Energy decomposition analysis
Lecture 35: Beyond Born-Oppenheimer approximations
Lecture 36: Understanding the pitfalls of the calculations