Dr. Aniruddha Chakraborty

School of Basic Sciences

Indian Institute of Technology Mandi

Mandi, Himachal Pradesh 175001

India

ph: +(91)1905-237930

achakrab

**Computational Chemistry**

**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.

For IIT Mandi Students (B.Tech./M.Tech./M.S./M.Sc./Ph.D.) - You are always welcome to inquire about working on a project (irrespective of your discipline). For more details - visit my office!

Dr. Aniruddha Chakraborty

School of Basic Sciences

Indian Institute of Technology Mandi

Mandi, Himachal Pradesh 175001

India

ph: +(91)1905-237930

achakrab