Computer Programming for Chemistry




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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)




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  • Michael Boillot, Understanding Fortran77, wess-publishing company, New York(1987).

  • Fortran95/2003 for scientists and engineers, S.J.Chapman, McGrawHill (2008).

  • (Ed) D.F. De Tar, Computer programs for chemistry, vol 1-4, Academic press, New York (1972).

  • K.B. Wiberg, Computer Programming for Chemists, W.A. Benjamin Inc, New York (1965).

  • S.C.Chapra and R.P.Canale, Numerical Methods for Engineers, Tata McGraw Hill, New Delhi (2003).



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