CH 481 : Computers in Chemistry

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Numerical computing using a high level language like FORTRAN/C: Programming principles using loops, arrays and functions; use of libraries; Numerical methods: truncation and round off errors; roots; interpolation; differentiation and integration; linear equations, matrix operations; curve fitting; ODEs; optimization; Application of numerical methods to chemical problems.

Text References

1) S. J. Chapman, Fortran 90/95 for Scientists and Engineers, 2nd edition, McGraw-Hill, 2003.
2) W. E. Mayo and M. Cwiakala, Programming with FORTRAN 77, Schaum’s Outline Series, McGraw Hill, 1995.
3) A. Kelly and I. Pohl, A book on C 4th edition, Addison-Wesley, 1999.
4) S. C. Chapra and P. Canale, Numerical Methods for Engineers 4th edition, Tata McGraw-Hill , 2002.
5) R. J. Schilling and S. L. Harris, Applied Numerical Methods for Engineers: Using MATLAB and C, Brooks/Cole Publishing Company <>, 2000.
6) J. H. Mathews, Numerical Methods for Mathematics, Science, and Engineering 2nd edition, Prentice Hall of India, 2001.