CH 332 Computational Chemistry (3-0-0-6)
Syllabus: Computer programming in FORTRAN; Locating roots of equations; Numerical differentiation and integration; Systems of linear equations; Eigen value and eigenvector problems; Ordinary and partial differential equations: Euler, Runge-Kutta and finite difference methods; Solution to initial and boundary value problems; Problems on chemical kinetics; Solution of Newton’s equation of motion; Solution of time-dependent Schrodinger equation for simple potentials. Approaches to solve the time-independent Schrodinger’s equation, Use of standard available softwares to perform simple quantum chemical calculations.
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