Details of CH5104 (Autumn 2024)
| Level: 5 | Type: Theory | Credits: 4.0 |
| Course Code | Course Name | Instructor(s) |
|---|---|---|
| CH5104 | Computational Chemistry | Debasis Koley |
| Syllabus |
|---|
| Introduction to Computational Chemistry; course topics, review of some concepts from linear algebra
The Born-Oppenheimer approximation, potential energy surfaces, stationary points, geometry optimization, Hessian and normal mode vibrations Molecular Mechanics, Force fields, force field parametrizations, failures Recapitulation of Hckel Theory, its application, Secular determinants and equations Introduction to Hartree-Fock molecular orbital theory, Slater determinants, anti-symmetry principle Basis Sets, Slater and Gaussian functions, contractions, polarization and diffuse functions, split- valence sets, correlation-consistent sets, general contractions, pseudopotentials, EMSL basis set exchange Applications of the ab initio methods, properties from electron distribution: dipole moments, charges,bond orders, electrostatic potentials Vibrational frequency analysis, zero-point vibrational energies, thermochemical data evaluation Post HF calculations: Electron correlation, Brief introduction to CI, semi-empirical methods, density functional theory Hands on experience (Lab sessions): Examples based on structure and bonding of small molecules, organometallic complexes, property evaluations, reactions, molecular dynamics simulations on small protein molecule |
| References |
|---|
Course Credit Options
| Sl. No. | Programme | Semester No | Course Choice |
|---|---|---|---|
| 1 | IP | 1 | Not Allowed |
| 2 | IP | 3 | Not Allowed |
| 3 | IP | 5 | Not Allowed |
| 4 | MP | 1 | Not Allowed |
| 5 | MP | 3 | Elective |
| 6 | MR | 1 | Elective |
| 7 | MR | 3 | Elective |
| 8 | MS | 3 | Not Allowed |
| 9 | MS | 5 | Not Allowed |
| 10 | MS | 7 | Not Allowed |
| 11 | MS | 9 | Elective |
| 12 | RS | 1 | Elective |
| 13 | RS | 2 | Elective |