CY60101: Computational Chemistry

CY60101
Course name	Computational Chemistry
Offered by	Chemistry
Credits	3
L-T-P	3-0-0
Previous Year Grade Distribution
1 5 5 3 2 3 EX A B C D P F
Semester	Autumn

Syllabus

Syllabus mentioned in ERP

Prerequisite : CY41003, CY41002Geometry optimization, Basis set, Frequency analysis, Population analysis, Global and local descriptors.Classical Molecular Dynamics (MD): Lagrangian, Hamiltonian, and Newtonian equations of motions, Various integration algorithms, Periodic boundary conditions and minimum image convention, Potential truncation and shifted-force potentials, Neighbor list, Force calculations, Special methods to handle long range interactions.Classical Monte Carlo (MC): Random numbers, Evaluating integrals using random numbers, Importance sampling, Metropolis algorithm, Smart MC techniques.Analysis of simulated trajectories: Estimation of various distribution functions and transport properties of simulated model systems.Special techniques for simulation of biomolecules and polymers. Ab-initio computing.Books: Computer Simulation of Liquids, by M. P. Allen and D. J. Tildesley; Clarendon Press (Oxford). Understanding Molecular Simulations: From Algorithms to Applications, by D. Frenkel and B. Smit (Academic Press). Quantum Chemistry: (Ref: Hehre, Radom, Schleyer, Pople)

Time Table

Day	8:00-8:55 am	9:00-9:55 am	10:00-10:55 am	11:00-11:55 am	12:00-12:55 pm		2:00-2:55 pm	3:00-3:55 pm	4:00-4:55 pm	5:00-5:55 pm
Monday										C306
Tuesday
Wednesday
Thursday										C306
Friday										C306