Prerequisites:
Course Contents
Fortran and Computer Programming: Elements of Fortran programming, constants, variables and operators, control statements, I/O operations, functions and subprograms, common, equivalence, arrays, strings, DATA statements, Disk I/O. New features in Fortran 90 compared to Fortran 77.
Programming considerations – Round off and truncation errors, pitfalls and debugging (18)
Numerical Methods: Roots of equations – Bisection and Newton-Raphson methods, System of linear equations, Gaussian, Gauss-Jordan elimination, Nonlinear system of equations. Regression analysis and Least square fit, Linear, Polynomial and Non-Linear regression analysis, eigenvalues and eigenvectors, Numerical differentiation and integration, Differential equations (15)
Applications to chemistry : statistical thermodynamics, chemical kinetics, Curve fitting, Gaussian and Lorentzian deconvolution (5)
Use of software packages such as visualization, semi-empirical methods. (4)
