Subsections
[Cr:4, Lc:3, Tt:0, Lb:1]
- Computational models and algorithms; Scaling of resources vs system size.
- Born-Oppenheimer approximation and concept of molecular geometry; Molecular
Hamiltonian; Potential energy surfaces (PES) and their features; Transition states and
reaction paths; Specification and optimization of geometries on ground state PES.
- The Hartree-Fock (HF) method; LCAO approach; Gaussian basis sets; Commonly used
basis sets; The HF limit; Koopman's theorem; Population analysis; HF methods for
open-shell molecules.
- Electron correlation and its importance; Dynamical electron correlation in ground states;
Second-quantization representation; Moller-plesset perturbation and Configuraton
Interaction methods; Size-extensivity and Size-consistency; Coupled-cluster methods;
The CCSD(T) method; Computational scaling, basis-set convergence issues and possible
remedies.
- Molecular properties and analytic gradients; Vibrational frequencies and gas-phase
thermochemistry; Intermolecular interactions.
- Nature of excited states and problems with their computational treatment; Singly-excited
states; Configuraton Interaction singles and Equation-of-Motion methods; Near-
degeneracies and non-dynamical electron correlation; multi-reference methods.
- Density Functional Theory (DFT); Hohenberg-Kohn theorems and Kohn-Sham
approach; Different types of exchange-correlation functionals; Comparison to HF
method; Pure vs. hybrid functionals; Time-dependent DFT for excited states;
Advantages and disadvantages of DFT.
- Solvent effects; Explicit and continuum solvation models; Self-consistent reaction-field
and polarizable continuum models
- Semi-empirical and Molecular Mechanics (MM) methods; Components of Force-Field
(FF) potential energy and their parameterization; Polarizable FFs.
- Simulating an assembly of molecules; Equilibrium properties as time and ensemble
averages; Molecuar Dynamics and Monte-Carlo simulations; Combined QM/MM
methods.
- C. J. Cramer, Essentials of Computational Chemistry:
Theories and Models, 2nd Ed.,
Wiley 2004
- F. Jensen, Introduction to Computational Chemistry, 2nd Ed., Wiley 2006
- A. Szabo, and N. S. Ostlund, Modern Quantum Chemistry, Dover, 1999
- A. Hinchliffe, Modelling Molecular Structures, 2nd Ed., Wiley 2000
- A. Leach, Molecular Modelling: Principles and
Applications, 2nd Ed., Pearson 2009
