Details of CH4102 (Autumn 2012)
Level: 4 | Type: Theory | Credits: 3.0 |
Course Code | Course Name | Instructor(s) |
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CH4102 | Computational Chemistry | Mousumi Das, Pradip Kumar Ghorai |
Syllabus |
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CH4102: Computational Chemistry
Many electron wavefunction, Born-Oppenheimer approximation, Hatree product, Antisymmetry and Pauli Principle, Slater Determinant, Hatree-Fock Method, Concept of Basis set, LCAO-MO treatment, Roothan HF, Pople-Nebset equation, Koopmans' theorem, Configuration Interaction, Many-body perturbation theory, Moller-Plesset equation, Coupled cluster theory, Density functional theory, Hohenberg Kohn theorem, Kohn-Sham equation, Exchange Correlation Functional, Introduction to Classical Monte-carlo simulation, Molecular dynamics simulation. |
References |
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Suggested Text/Reference Books :
1. Advanced Quantum Chemistry, Attila Szabo and Neil S. Ostlund, Dover Publications, NY. 2. Essentials of Computational Chemistry: Theory and Models, C. J. Cramer, John-Wiley, NY, 2004. 3. Density Functional Theory of Atoms and Molecules, R. G. Parr and Y. Wang, Oxford University Press, NY, 1989. 4. Computer Simulation of Liquids: M. P. Allen and D. J. Tildesley, Oxford Science Publication 5. Understanding of Molecular Simulation: D. Frankel and B. Smit, Academic Press. |
Course Credit Options
Sl. No. | Programme | Semester No | Course Choice |
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1 | IP | 1 | Not Allowed |
2 | IP | 3 | Not Allowed |
3 | MS | 7 | Elective |
4 | RS | 1 | Not Allowed |