Computational Chemistry | Department of Chemistry

Computational Chemistry

  • Classical Force Field Methods; Molecular Mechanics
  • Postulates of Quantum Mechanics and measurement
  • The Born-Oppenheimer approximation and the Molecular Hamiltonian
  • The Concept of the Potential Energy Surface
  • Semiempirical and ab initio Quantum Mechanics
  • Variation and Perturbation Theory
  • Independent-Particle Models: the Hartree method
  • Spin and statistics in non-relativistic quantum mechanics
  • The Hartree-Fock Self-Consistent Field equations
  • Basis Sets and Relativistic Pseudopotentials
  • Geometry Optimization Techniques and Frequency Analysis
  • Valence Bond Methods
  • Electron Correlation and Configuration Interaction
  • Density Functional Theory - Hohenberg-Kohn theorems, v- and N-representability
  • DFT - Fremi hole, Exchange-Correlation potential and Kohn-Sham method
  • Conceptual DFT
  • Density Matrices and Natural Orbitals
  • Multi-configuration methods: MCSCF and CASSCF
  • Diagrammatic Methods: Coupled Cluster Theory
  • Wave Function Analysis
  • Computation of Molecular Properties
  • Periodic systems and theory of Insulators
  • Basis Set Superposition Error and the Counterpoise method
  • Introduction to Classical Statistical Mechanics
  • Continuum (Implicit) solvent and Explicit solvent methods
  • Protein Simulations
  • QM/MM and ONIOM methods
  • Introduction to TDDFT
  • Carr-Parinello molecular dynamics


  1. Frank Jensen: Introduction to Computational Chemistry (Wiley)
  2. Frank L. Pilar: Elementary Quantum Chemistry (McGraw Hill)
  3. Errol G. Lewars, Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics (Kluwer Academic Publishers, 2003)
  4. James B. Foresman, AEleen Frisch, Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian (Gaussian, Inc.)
  5. P. A. M. Dirac: The Principles of Quantum Mechanics (Clarendon Press; Oxford,1981)
  6. J. N. Murrell, S. F. A. Kettle, J. M. Tedder: Valence Theory [ELBS & John Wiley]
  7. Richard P. Feynman, Robert B. Leighton & Matthew Sands: The Feynman Lectures on Physics, Vol.III (Addison Wesley Longman)
  8. N. Sukumar, ed. A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences (John Wiley, Hoboken, NJ, 2013)
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