Dr. Aniruddha Chakraborty

Course Details:

This introductory course in computational chemistry will discuss molecular mechanics, semiempirical, & particularly ab initio approaches. The course will highlight the computational algorithms used to implement the theoretical methods. Students will learn the basic theory & algorithms behind computational chemistry methods, & they will also learn the advantages & disadvantages of these methods & how to use them to solve problems of interest in chemistry and molecular sciences.

Module 1: Scope of computational chemistry

Introduction to Computational Chemistry, Molecular Mechanics / Force Field Methods, molecular dynamics, Born-Oppenheimer approximation, potential energy surfaces, local & global minima, transition states.    

Module 2: Approximate Methods

Variational method, Hartree-Fock method,  Molecular orbital theory, Slater determinants, anti-symmetry principle, restricted & unrestricted references, self-consistent-field (SCF) procedure.  

Module 3: How to make different method work

Basis sets, Hartree-Fock algorithm, Electronic spin degeneracy, evaluating the spin of Slater determinants, computational simplification using Group Theory, Semi-empirical methods, geometry optimization.

Module 4: Application to Thermodynamics

Intrinsic reaction coordinate (IRC) analysis, introduction to analytic gradient theory, Transition state theory, statistical mechanics & thermodynamic properties.

Module 5: Understanding different electronic structure theories

Electron correlation, Configuration interaction, Many-body perturbation theory. Comparing the performance of electronic structure theories.

Module 6: Computational Chemistry Laboratory

Hands on experience on the use of computational chemistry packages.

Textbooks:

1. Introduction to Computational Chemistry, F. Jensen.

2. Modern Quantum Chemistry, A. Szabo & N. S. Ostlund,.

Supplementary Books:

1. Quantum Chemistry, D. A. McQuarrie.

2. Quantum Chemistry, I. N. Levine.

3. Chemical Applications of Group Theory, F. A. Cotton.