Course Details

1	Title of the course (L-T-P-C)	Introduction to Computational Chemistry (3-0-0-3)
2	Pre-requisite courses(s)	Fundamental concepts and applications of chemistry (CH101)
3	Course content	Interpolation and Curve Fitting, Roots of Equations, Matrix Methods, Differential Equations, Numerical Integration, Integral Transforms, Ab initio methods, Density functional methods, Softwares for quantum mechanical calculations, Different forms of inputs for Ab initio calculations, Computation of single point energies, Geometry optimization, Electron densities and electrostatic potentials, Analysis of output for Gaussian programmes, Molecular frequencies, Modelling in solutions
4	Texts/References	I. R. Levine, Quantum Chemistry, Prentice Hall India (Ltd.), 1995. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, McGraw- Hill, 1989. J. GAMESS Program, Gaussian-11 Program.

Academics Course